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Multiscale diffusion–thermal–mechanical cohesive zone model for concrete

Article  in  Computational Mechanics · April 2015

DOI: 10.1007/s00466-015-1149-y

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Comput Mech
DOI 10.1007/s00466-015-1149-y
ORIGINAL PAPER
Multiscale diffusion–thermal–mechanical cohesive zone model
for concrete
T. Wu1,2 · P. Wriggers1
Received: 26 September 2014 / Accepted: 23 March 2015
© Springer-Verlag Berlin Heidelberg 2015
Abstract The present work establishes a reliable model
to describe the influence due to the interfacial transition
zone (ITZ) between cement paste and aggregates on the
mechanical, thermal and diffusion properties of concrete. The
mesostructure of concrete consists of aggregates with a ran-
dom distribution embedded in the cement paste as well as
the interface elements with zero-thickness representing the
ITZ. In this work, the cohesive zone model (CZM) is used to
model the debonding at the ITZ between cement paste and
aggregates. Furthermore, a traction-separation law in CZM
combined with micromechanically motivated thermal flux-
separation relation and diffusion flux-separation relation is
developed, thus enabling to describe the temperature jump
and humidity jump across the cohesive crack.
Keywords Multiscale · Concrete · Cohesive zone model ·
Coupling
1 Introduction
Over the past 40 years, a considerable amount of con-
tributions were made to investigate fracture processes in
concrete. Thorough reviews on analytical fracture mechan-
ics can be found e.g. in [1] and [2]. However, the restriction
that analytical fracture mechanics is only motivated by sim-
ple microstructural geometries, enforces the development
B T. Wu
t.wu@tu-braunschweig.de
1 only the cement paste and aggregates, but also ITZ have
Institute of Continuum Mechanics, Leibniz University
of Hannover, Appelstr. 11, 30167 Hannover, Germany
2 and [11] for two-dimensional and [12] for three-dimensional
Institute of Applied Mechanics, Technical University of
Braunschweig, Bienroder Weg 87, 38106 Braunschweig,
Germany
of the numerical fracture mechanics. Linear elastic fracture
mechanics (LEFM) was employed to account for the failure
in concrete, see [3]. If the nonlinear zone ahead of the crack
tip is large compared to specimen dimension, the nonlinear
fracture mechanics approach (NLFEM) has to be considered,
see [4]. Another modeling approach relies on the introduc-
tion of a cohesive zone model (CZM). CZM characterizes the
failure by means of a phenomenological model that is used
to approximate the physical behavior of the fracture process
zone. Hence, it is widely applied to model the crack at the
macroscale as well as at the mesoscale of concrete, see [5–7]
and [8].
The variation of the underlying microstructure of concrete
leads to the macroscale failure, which justifies the need of a
deeper insight at the material level. Figure 1 displays the
existence of cracks at the interfacial transition zone (ITZ)
between aggregates and cement paste during freezing and
thawing cycles, which can be explained by the weak proper-
ties of the ITZ due to higher porosity. However, the difficulty
and high cost of conventional experiments in laboratories to
be conducted at the material level of concrete suggests an
alternative approach. The increase of computational capa-
bility motivates the development of a multiscale modeling
approach to investigate the correlation between macroscale
failure and variation of the microstructure. As shown in
Fig. 1, at a relatively low stress level, the ITZ fails, rather
than the cement paste or aggregates. As such, it is crucial
to concern the role of the ITZ in the multiscale numeri-
cal simulation of concrete. For instance, in order to obtain
a better estimation of the elastic modulus of concrete, not
already been considered in the numerical simulation, see [10]
cases. Furthermore, interface elements with zero-thickness
are generated between cement paste and aggregates as rep-
123

Fig. 1 Microcracks along the interface between the cement paste and
aggregates [9]
resentatives of the ITZ at the mesoscale of concrete, which
are explicitly motivated by CZM allowing for the nonlinear
behavior like debonding. This approach was widely utilized
e.g. in [8,13–15] and [16], accounting for the influence of
the ITZ on macroscale performances of concrete in terms of
various types of loading, e.g. static tension and compression
as well as dynamic tension and compression.
In addition to the analysis of the ITZ from a mechanical
point of view, its influence is of great interest on the thermal
conduction and humidity diffusion across the crack. Willam
et al. [17] developed a thermo-mechanical cohesive model
in interface elements with zero-thickness between aggregate
and cement paste in concrete exposed to high temperature. In
the interface elements, mechanical damage, thermal damage
as well as their interactions were defined, for the purpose of
reflecting the thermal resistance by the existence of the dis-
placement jump at the interface. Furthermore, if the separated
bodies tend to contact under external force, the thermal con-
duction flows through the contacting asperities of the rough
surface. Hence, Zavarise et al. [18] proposed a model to con-
duct a modified penalty formulation with a contact law based
on a thermo-plastic microscopic contact model, while taking
into account the effect of roughness in the simulation. Also,
more applications can be found in, e.g. polymer [19], sol-
ders in electronics chip packages subjected to active power
cycling [20] and photovoltaics [21].
As compared to the thermal problem, more investigations
concerning the influence of cracks or debonding on the dif-
fusivity of concrete were conducted using analytical but also
numerical approaches. As described by Gérard and Marc-
hand [22], an analytical approach was proposed to explain
how traversing cracks affect the diffusion properties of ions
in the saturated concrete. However, for the sake of simplicity,
cracks were assumed to be evenly distributed on a one- or
two-dimensional grid with uniform size. From a numerical
point of view, Kamali-Bernard and Bernard [23] developed a
three-dimensional tool to investigate the influence of the ten-
sile loading on the diffusivity of the mortar of wc = 0.4
with the aid of a numerical platform called Multi-scale
123
Comput Mech
Fig. 2 SEM image of the cross-section of a concrete specimen [28]
Modelling of Computational Concrete (MuMoCC). The
microstructure of the mortar was generated in CEMHYD3D
and then the resulting voxelized images were transferred to
ABAQUS, therefore, the diffusivity at different strains could
be estimated. Bentz et al. [24] conducted two-dimensional
simulations to estimate the influences of the cracking on
the diffusivity of hydrating cement pastes, but a single crack
located directly above the steel reinforcement was assumed.
Segura and Carol adopted a double-node zero-thickness
interface element for analyzing the effect of discontinuity
on diffusion for geomaterials, where a fully coupled hydro-
mechanical model is taken into account, see [25,26] and [27].
Previous work was concerned with either mechanical–
diffusion or mechanical-thermal coupling at the ITZ of
concrete, which motivates the establishment of a diffusion–
thermal–mechanical cohesive zone model in the present
work, thereby offering the overall investigations on the
ITZ in concrete. This paper starts from the generation of
the mesostructure of concrete and interface elements with
zero-thickness between aggregates and cement paste as the
representation of the ITZ. Then the constitutive formula-
tions of diffusion–thermal–mechanics and related numerical
implementations are addressed. The influence of various
parameters on the macroscale mechanical behavior of con-
crete is investigated, consisting of tensile strength, fracture
energy, specimen size as well as random distribution of
aggregates. In the following section, a diffusion–thermal–
mechanical cohesive zone model based on a staggered
approach is established, such that the influences of the
debonding at the ITZ on the thermal conduction and humidity
diffusion can be numerically depicted. The paper is con-
cluded with a summary and an outlook.
2 Representation of the mesoscale
Figure 2 presents the scanning electron microscope (SEM)
image of the cross-section of a concrete sample. The cement
paste and aggregates are clearly observable. However, the
thickness of the ITZ is quite small, such that the distinction
Comput Mech
Fig. 3 a Mesostructure of
concrete, b discretization with
tetrahedral elements (coarse
mesh shown)
between the cement paste and aggregates has to be identified
through SEM with higher resolution.
When compared with cement paste, aggregates predom-
inantly determine the unit weight, stiffness and stability of
concrete. According to the size, aggregates can be generally
classified into two categories: fine and coarse. Aggregates
with radius less than 4.75 mm, are generally referred to as
fine, like sands. The converse are defined as coarse aggre-
gates, e.g. gravel, natural rock and slags, see [29]. Albeit
the dominant volume fraction in concrete, aggregates are
commonly considered as inert fillers due to stable microstruc-
tures. Conversely, the diffusion of components in the porous
microstructure of cement leads to chemical reactions and
variations of its microstructure.
2.1 Discretization of the mesoscale
A significant task is to generate a mesoscale representation of
concrete, which directly determines the accuracy and relia-
bility of the numerical simulation. Aggregates with spherical
shape were adopted e.g. in [8,30] and [31]. As an extension,
Häfner et al. [14] developed aggregates with elliptical shape,
where various elliptical shapes were generated by varying
parameters of ellipsoid functions. Clearly, aggregates with
polygonal shape, generated by means of Delaunay tes-
sellation, yield more accurate approximations of crushed
aggregates, see [13] and [32]. Since this work is more focused
on the development of the methodology for coupled solution
at the mesoscale of concrete, we restrict ourselves to spheri-
cal shaped aggregates.
Various approaches to realistically generate the mesoscale
representation of concrete have been developed, e.g. divide-
and-place approach, distinct element approach and take-
and-place approach [33]. The take-and-place approach is
employed in this work and it can be explained in two steps.
The first step is to obtain the size list of randomly distributed
aggregates from a source, its size distribution follows a cer-
tain grading curve. The second step is to place aggregates one
by one into the cement paste, while guaranteeing no overlap
with previously placed particles as well as with the bound-
ary of cement paste [30]. In this work, the mesostructure of
concrete with the volume fraction of aggregates of 40 % is
generated, as shown in Fig. 3a.
The construction of the mesh determines the quality
with which the microstructures are resolved and thereby
influences the accuracy of numerical simulations. The het-
erogeneity of the material causes the difficulty in meshing
the three-dimensional microstructure. The mesostructure is
discretized by a conforming meshing approach with tetrahe-
dral elements using the automatic mesh generator Cubit, see
Fig. 3b for the discretization example with coarse mesh.
2.2 Interfacial transition zone between aggregates and
cement paste
As described by Maso [34], the ITZ is referred to as a
particular region in the cement paste with negligible thick-
ness in the vicinity of aggregates. However, its property
greatly differs from both, cement paste and aggregates. Thus,
lots of attention has been given to the investigation on the
microstructure of the ITZ. Maso [34] hypothesized that
there are two main components within the ITZ. First com-
ponent is a thin layer of about 2–3 µm. It is formed due
to reactions between aggregates and cement paste. Since
aggregates affect the original packing of the cement paste,
another highly porous region of around 50 µm exists in the
cement paste. Also, it was concluded that the porosity of
the microstructure of the ITZ can be reduced by lowering the
water-cement ratio wc . For more details about the microstruc-
ture of the ITZ, the reader is referred to [34,35] and references
therein.
The mesoscale representation of concrete generated, see
Fig. 3, is comprised of randomly distributed aggregates and
cement paste, without taking into account the ITZ. How-
123

Fig. 4 Generation of interface
elements with zero-thickness
between aggregates and cement
paste for the representation of
the ITZ
ever, due to the significance of the ITZ, the next goal
is to generate the representation of the ITZ. The con-
forming meshing approach was employed to discretize the
mesostructure, such that boundaries of elements coincide
with boundaries of the geometry. Concerning the thick-
ness of the ITZ compared to the dimension of concrete,
the ITZ can be modeled as a layer with zero-thickness.
Then interface elements with zero-thickness are inserted
along all aggregate-cement paste element boundaries for
the representation of the ITZ. An algorithm for gener-
ating interface elements with zero-thickness is described
in Fig. 4 and Table 1. Figure 5 illustrates the unde-
formed interface elements between cement paste and aggre-
gates.
The biggest challenge in applying CZM within the finite
element method (FEM) is to resolve the displacement dis-
continuity, which can be overcome by using zero-thickness
interface elements. Day and Potts [36] addressed that the
zero-thickness interface element is a good choice for mod-
eling the relative slip and opening/closing on predefined
surfaces. However, during numerical simulations, zero-
thickness elements may result in the ill-conditioning of the
stiffness matrix and high stress gradients, when the stiff-
ness of the zero-thickness element is 100 times greater than
Young’s modulus of the surrounding phase.
123
Comput Mech
Table 1 Algorithm for generating interface elements with zero-
thickness between aggregates and cement paste
1. Determine faces and nodes Determine contacting triangular
faces of two adjacent tetrahedrons from the aggregate and the
cement paste and the nodal information of faces, see Fig. 4,
where one contacting face with nodes of (n 1 , n 2 , n 5 ) is shown
2. Double nodes Double nodes on contacting faces e.g.
(n 6 , n 7 , n 8 ) and replace original nodes on contacting faces
from aggregate tetrahedrons with new doubled nodes, see
Fig. 4
3. Establish interface element Use original nodes and doubled
nodes to establish interface elements with zero-thickness, e.g.
(n 1 , n 2 , n 5 , n 6 , n 7 , n 8 )
4. Check Det(J) If Det(J) of interface elements is smaller than
zero, change the consequence of nodes, e.g.
(n 1 , n 5 , n 2 , n 6 , n 8 , n 7 ), as seen in Fig. 4. Otherwise, keep the
original consequence of nodes
3 Constitutive formulations of diffusion–
thermal–mechanics and related numerical
implementations
As illustrated in Fig. 6, an interface layer exists in the
deformed body Bt at time t when subjected to various bound-
ary conditions, e.g. displacement ū, traction t̄, temperature θ̄ ,
Comput Mech

with a mechanical test function η u , equivalent to the virtual

displacement. The traction across the cohesive crack t c sat-
isfies the continuity condition

t+ −
c = −t c , (3.2)

where the superscripts (•)+ and (•)− indicate the separate

parts ∂Bt+ and ∂Bt− respectively, as shown in Fig. 6. Then
Eq. (3.1) can be written as
  
σ : grad η dv −
u
f · η dv −
u
t̄ · η u da
Bt Bt ∂ Bt

− t+
c · (η
u+
− η u− ) da = 0. (3.3)
∂ Bt+

Fig. 5 Undeformed interface elements 3.1.1 Continuum damage model

Continuum damage mechanics is a prevailing approach to

thermal flux q̄n , humidity s̄ and diffusion flux j̄n . The exter- describe the deterioration of the material. In the context
nal force may result in cracking or debonding at the interface of continuum damage mechanics, the damage variable is
layer, such that the body is split into two parts: Bt+ and Bt− . employed to phenomenologically predict the initiation and
This poses the problem how the interface crack affects the propagation of microcracks, as well as the ultimately induced
thermal conduction and the humidity diffusion. The body can macroscale failure of the material, relying on the assumption
be generally classified into bulk phase and interface phase. that the material is continuum, as explained by Zhang and
Cai [37]. The significance of continuum damage mechan-
3.1 Mechanical problem ics is underlined due to its intrinsic simplicity, consistency
within the framework of the thermodynamics of irreversible
If the body Bt is split into two parts: Bt+ and Bt− , the weak processes, as well as low computational cost from the numer-
form of the mechanical equilibrium of the body is given by ical point of view.
   Over the past 30 years, a large number of continuum
σ : grad η u dv − f · η u dv − t̄ · η u da damage models were developed for concrete, which can
Bt Bt ∂ Bt be generally classified into two categories: isotropic and
 
anisotropic. The isotropic damage model assumes the ori-
− t+
c · η u+
da − t+
c η
u−
da = 0, (3.1)
∂ Bt+ ∂ Bt− entation of microcracks with uniform distributions in all

Fig. 6 An interface exists in a

body subjected to various
boundary conditions leading to:
displacement jump, temperature
jump and humidity jump across
the interface crack

123
 Comput Mech

directions, see e.g. [38–40] and [41]. However, in the con- D u = αt Dtu + αc Dcu , (3.10)
cept of the anisotropic damage model, opening microcracks
are predominantly oriented, orthogonal to the direction of the where Dtu and Dcu are mechanical damage variables induced
maximum tensile stress, thereby leading to the existence of by tensile and compressive loads, respectively. The weighting
the anisotropy, see e.g. [42–44] and [45]. coefficients αt and αc are determined by
In this work, the isotropic Mazars damage model is applied
3 
ti i  
3 
for cement paste, see [39] for more details. Aggregates are   ci i  
assumed to behave elastically. Incorporating the isotropic αt = , αc = . (3.11)
˜ 2 ˜ 2
i=1 i=1
mechanical damage D u , the relationship of strain-stress for
the material is given by In uniaxial tension αt = 1 and αc = 0. In uniaxial compres-
sion αt = 0 and αc = 1. The total principal stress vector is
σ = (1 − D u ) C0 , (3.4) split into positive stress vector σ t and negative stress vector
σ c . Principal strains  t and  c are defined as functions of σ t
where C0 is the elastic material tensor. The mechanical dam- and σ c by
age variable D u (0  D u  1) indicates 0 for the virgin
material and states 1 for the completely damaged material.  t = (1 − Dtu )C−1 −1
0 σ t ,  c = (1 − Dc )C0 σ c .
u
(3.12)
The free energy or elastic energy per unit mass of the material
is expressed by  =  t +  c is the total principal strain. The evolution
equations of mechanical damage variables in tension and
1
ρψ = (1 − D u )  C0 . (3.5) compression are written as
2
κ0 (1 − At ) At
The damage energy release rate Y is written as Dtu = 1 − −
κ exp [Bt (κb − κ0 )]
∂ψ 1 κ0 (1 − Ac ) Ac
Y = −ρ =  C0 , (3.6) Dcu = 1 − − , (3.13)
∂D u 2 κ exp [Bc (κb − κ0 )]

with the rate of the dissipated energy φ̇ which are defined in the strain space as a function of κb .
Moreover, At , Ac , Bt , Bc and κ0 are material parameters to
∂ψ u be determined by experiments. Thus, the mechanical damage
φ̇ = −ρ Ḋ . (3.7) can also be defined as a function of κb by
∂ Du

The equivalent strain ˜ is expressed by D u = Dtu + Dcu = g(κb ). (3.14)


 3 Loading function f m controls whether the damage is

˜ () =  (i + )2 , (3.8) increased or not
i=1
If f m (˜ , κb ) and f˙(˜ , κb ) = 0, then, (3.15)
u u
where i are principal strains and •+ is the Macaulay D = g(κb ) Ḋ = 0
with Ḋ  0, else
u
. (3.16)
bracket. The loading function of the mechanical damage is κb = ˜ κ˙b = 0
given by

f m (˜ , κb ) = ˜ − κb , (3.9) 3.1.2 Cohesive Zone Model (CZM)

where κb is the threshold of damage growth, determined by
the maximum value of the equivalent strain during the load-
ing history, yet it is initialized with κ0 = Eft , as a function
of the peak stress f t and Young’s modulus E under uniaxial
tensile load.
Mehta and Monteiro [29] indicated that the concrete
exhibits high compressive strength, yet relatively low ten-
sile strength, such that it behaves different in tension and
compression. For this reason, the mechanical damage is split
into two parts
The CZM first developed by Dugdale [46] has already been
widely applied to adequately predict the failure in various
materials, e.g. concrete [6], ceramics [47] and composites
[48]. Theoretically, CZM describes the failure of the mate-
rial by means of a phenomenological model rather than an
exact physical characterization of the fracture process zone
with distributed microcracks. Furthermore, the real crack
is not capable of bearing stress transmission, however, the
assumed fictitious crack applied in the cohesive zone exhibits
a field of interactive stress, where the phenomenological

123
Comput Mech

⎡ ⎤
traction-separation law is motivated. Thus, the cohesive zone ∂tcn ∂tcn ∂tcn
is considered as the representation of an extended crack tip. ⎢ ∂[|u|]n ∂[|u|]t1 ∂[|u|]t2 ⎥
⎢ ⎥
For getting more details of limitations of the CZM, the reader ⎢ ∂tct 1 ∂tct 1 ∂tct 1 ⎥
⎢
Cc = ⎢
u ⎥. (3.22)
⎥
is referred e.g to [49,50] and references therein. ⎢ ∂[|u|]n ∂[|u|]t1 ∂[|u|]t2 ⎥
The goal of the present subsection is to focus on the ⎣ ∂tct 2 ∂tct 2 ∂tct 2 ⎦
employed CZM in the present work originating from [51] ∂[|u|]n ∂[|u|]t1 ∂[|u|]t2
in order to describe the debonding between aggregates and
cement paste in concrete. Prior to the introduction of the Note that the formulations mentioned above are applied
nonlinear traction-separation law, an equivalent interface to the case of tension, with a positive interface opening in the
opening λ is defined as a function of the normal displace- normal direction. If the interface is subjected to a compres-
ment jump [|u|]n and tangential displacement jump [|u|]ti sive load, by means of the penalty method in the context of
 contact mechanics, the normal interface compression pres-

 
2 sure is formulated by
λ = [|u|]n 2+ + ([|u|]ti )2 , (3.17)
i=1 tcn = K p [|u|]n , (3.23)

where •+ indicates that only the positive displacement where K p is a penalty parameter, which can be interpreted
jump is considered. The equivalent traction σc across the as a spring stiffness. The penalty method allows for a small
cohesive crack is given by penetration of the crack faces, depending on the penalty para-

meter K p . Clearly, a high penalty parameter yields a small
K pλ ; λ < λ0 penetration, but it also results in ill-conditioning.
σc (λ) = − f t (λ−λ0 ) , (3.18)
f t ex p G f ; otherwise In compression, the mechanical tangent material matrix
Ccu is given by
where f t is the tensile strength, G f is the fracture energy, ⎡ ⎤
K p is the penalty stiffness and λ0 = Kftp denotes the elastic Kp 0 0
⎢ ∂tct 1 ∂tct 1 ⎥
limit. The potential is expressed by ⎢0 ⎥
⎢
Cc = ⎢ ∂[|u|]t1 ∂[|u|]t2 ⎥
⎥.
u
(3.24)
 ⎣ ∂tct 2 ∂tct 2 ⎦
= σc (λ) dλ. (3.19) 0
Bt ∂[|u|]t1 ∂[|u|]t2

The traction t c consists of the normal traction tcn and the Figure 7 illustrates the normal traction-opening and the
tangential traction tct i tangential traction-opening, from which the physical mean-
ings of f t and G f are observed, e.g. f t is the peak value
⎡ ⎤ of the traction-separation law and G f represents the area
tcn beneath the curve. Clearly, the magnitude of the traction
t c = ⎣ tct 1 ⎦ , (3.20) rises as λ is increased initially, and if λ reaches a charac-
tct 2 teristic value λ0 , the traction starts decreasing towards zero.
For a reliable CZM, the irreversible behavior in unloading
which are obtained through partial derivatives of the potential has to be also taken into account, such that the standard
with respect to the normal displacement jump [|u|]n and CZM is extended with the description of damage, plastic-
the tangential displacement jump [|u|]ti ity or combined damage-plasticity. In the present work, the
extension of CZM with damage description is based on
a single history parameter λm , representing the maximum
∂ [|u|]n ∂ [|u|]ti
tcn = = σc (λ) , tct i = = σc (λ) , equivalent interface opening during the loading history, as
∂[|u|]n λ ∂[|u|]ti λ displayed in Fig. 7. In this case, if the body is in load-
(3.21) ing, λ = λm and λ̇  0, and if it is in unloading, λ 
λm . More advanced and well-established interface damage
where λ is assumed to be the maximum value of the equiva- models can be found e.g. in [52,53] and [54]. Addition-
lent strain during the loading history. In order to implement ally, CZM is extended using a combined damage-plasticity
it in the FEM, the mechanical tangent material matrix Ccu is model, thereby depicting the influence of both crack tip
obtained by partial differentiations of the resulting traction damage and plasticity on fracture properties, see [55] and
with respect to the displacement jump [54].

123
 Comput Mech

Fig. 7 Traction-separation law

(a) (b)
including the irreversible
ft
damage in loading–unloading
ft tct
a normal traction-opening and tcn
b tangential traction-opening

− λ0
λ0 λ

λ0 λ − ft

Fig. 8 Traction-separation law (a)

a normal traction and (b)
b tangential traction, with ft ft
functions of normal
displacement jump and
tangential displacement jump
tcn

0 0

tct
- ft - ft
2λ0 2λ0
0 2λ0 2λ0
[ |u n |] [| u t | ] [ |u n |]
[|u t |]
− 2λ0 − 2λ0 − 2λ0 − 2λ0

Figure 8 illustrates the normal traction and the tangen- 6

(a) (b)
tial traction with functions of normal displacement jump and 6
tangential displacement jump. 4
2
3
4 n 1
3.1.3 Numerical implementation of CZM t2
5 3
1 t1
A six-node single cohesive element is constituted by two tri- 5
angular surfaces connecting the faces of tetrahedrons, see 1
Fig. 9 for illustrations. Note that the two triangular surfaces 2 2
of the cohesive element lie together in the initial configura-
Fig. 9 Single cohesive element a initial configuration with zero-
tion, hence, the interface element has zero-thickness. Later thickness and b current configuration with the reference middle surface
it separates as the adjacent solid elements deform.
The nodal displacement vector ûc of one single cohesive
element with six nodes in the global coordinate system are
N1 = 1 − ξ − η, N2 = ξ, N3 = η, (−1  ξ, η  +1).
given by
(3.26)

ûc = (û 1x û 1y û 1z , . . . , û 6x û 6y û 6z )T . (3.25)

The displacement jump vector [|u|] across the cohesive inter-
face in the global coordinate is formulated by
The surface behavior of the CZM is formulated with respect
to the reference middle surface, as displayed in Fig. 9. Thus,
[|u|] = B cu ûc , (3.27)
the shape functions of the triangle reference element are
introduced

123
Comput Mech

where B cu is a 3 × 18 matrix q̄b is the prescribed thermal boundary condition and the ther-

⎡ ⎤
N1 0 0 . . . N3 0 0 −N1 0 0 ... −N3 0 0
B cu = ⎣ 0 N1 0 . . . 0 N3 0 0 −N1 0 ... 0 −N3 0 ⎦. (3.28)
0 0 N1 . . . 0 0 N3 0 0 −N1 . . . 0 0 −N3

A 3×3 rotation matrix R transfers vectors from the global mal flux in the bulk phase q b is obtained through Fourier’s
to the current local coordinate system equation
⎛ ⎞
n̂ q b := −kb grad θ, (3.34)
R = ⎝ t̂ 1 ⎠ , (3.29)
t̂ 2 indicating that the rate of heat energy across the surface
of the bulk phase is proportional to the negative temper-
with three perpendicular components vectors n̂, t̂ 1 and t̂ 2 ature gradient. kb is the thermal conductivity of the bulk
phase. Multiplying the thermal flux q c across the interface
 ∂ x ∂ x crack with an outward unit normal n yields the normal
1 1 ∂x
n̂ =  ∂ x  × , t̂ 1 =  ∂ x  , t̂ 2 = n̂× t̂ 1 , component qc
 × ∂ x  ∂ξ ∂η   ∂ξ
∂ξ ∂η ∂ξ
(3.30) qc := q c · n. (3.35)

as displayed in Fig. 9. The vector n̂ is normal to the surface The continuity condition of the normal thermal flux qc across
and t̂ 1 and t̂ 2 are tangential to the surface. Once the local the interface crack
coordinate system is established, the mechanical stiffness
matrix of the cohesive element K ce u is defined by qc+ = −qc− , (3.36)

np np  has to be fulfilled, such that it leads to

 
u
K ce = uT
B cI R T
Ccu R B cuJ dv, (3.31)  
θ
I =1 J =1 t q b · ∇η dv − q̄b ηθ da
Bt ∂ Bt

where t is the element in the current configuration and n p is − qc (η − ηθ− ) da = 0.
+ θ+
(3.37)
the number of element nodes. Ccu can be found in Eq. (3.22) ∂ Bt+
for the case of tension and in Eq. (3.24) if compression is
applied. The mechanical element residual r ceu of the cohesive 3.2.1 Constitutive equation of thermal conduction across
element is given by the interface

np np  Ideally, when two dissimilar materials are assumed to be per-

 
u
r ce = uT T
B cI R t c dv. (3.32) fectly bonded, there is no temperature jump and no thermal
I =1 J =1 t flux jump cross the interface, namely thermally perfect inter-
face, see [56]. However, realistically the perfectly bonded
3.2 Thermal problem interface does not exist, explained by either pre-existing
microcracks at the interface or the debonding induced by
As described in Fig. 6, the debonding leads to the temperature the external load. According to the thermal property of the
jump across the interface, thus, the weak form of thermal interface, the following classification is used:
balance equation for the stationary case is defined as
   • Thermally perfect interface: both the temperature and the
θ θ heat flux across the interface are continuous.
q b · ∇η dv − q̄b η da − qc+ ηθ+ da
Bt ∂ Bt ∂ Bt+
 • Thermally imperfect interface: either the temperature or
− qc− ηθ− da = 0, (3.33) the heat flux (or both) across the interface are discontinu-
∂ Bt+
ous.
without consideration of internal heat sources. ηθ is a ther- (I) Highly-conducting interface (HC): the temperature
mal test function, equivalent to virtual temperature field δθ . cross the interface is continuous, yet the jump of the

123

Table 2 Summary of thermal conduction across the interface: perfect
and imperfect
Type Temperature jump Flux jump References
Perfect No No [56]
HC imperfect No Yes [57–60]
LC imperfect Yes No [21,61,62]
General imperfect Yes Yes [19,63–65]
normal heat flux exists, induced by the presence of the
heat conduction along the interface. It can be iden-
tified as a very thin interface with high conductivity
between two dissimilar bulk materials.
(II) Lowly-conducting interface (LC): it allows for the
jump of the temperature across the interface, rather
than the thermal flux, based on the Kapitza’s assump-
tion of the thermal resistance.
(III) General interface: both the temperature and the nor-
mal heat flux across the interface are discontinuous.
The governing equations of the general imperfect
interface model are determined not only by material
parameters characterizing the interface but also by
parameters associated with the surrounding phases.
However, derivations of constitutive laws in the HC
model and the LC model are assumed to be inde-
pendent of the material properties of the surrounding
material phases.
A short summary to characterize the continuity or discon-
tinuity of the temperature and the thermal flux among various
thermal interface models can be found in Table 2. For more
details of each thermal interface model, the reader is referred
e.g. to [59,65,66] and references therein.
If the interface crack is induced, as illustrated in Fig. 6,
the temperature jump of two separated faces ∂Bt+ and ∂Bt−
is given by
[|θ |] = θ + − θ − . (3.38)
In the present work, the LC imperfect interface model listed
in Table 2 is chosen. Therefore, the tangential components of
the thermal flux along the interface crack are not taken into
account. The constitutive law of thermal conduction across
the interface crack is formulated by
qc := −(1 − Dcθ )kc [|θ |]. (3.39)
Here, kc is the thermal conductivity of the interface. Theo-
retically, the thermally perfect interface is supposed to have
infinitely large kc , however, a sufficiently large value is cho-
sen instead during the numerical simulation. Dcθ (0  Dcθ 
1.0) is a thermal interface damage for illustrating the pro-
gressive thermal resistance due to interface crack, see the
123
Comput Mech
details in the following subsection. The thermal conduction
across the interface crack relies on the contributions not only
of the solid phase but also of the air in pores and cracks, thus
leading to
 
qc := − (1 − Dθ )kc + ka [|θ |], (3.40)
where ka is the thermal conductivity of the air. Note that the
contribution of the air could be neglected when the temper-
ature of the surrounding bulk phase is less than 400 ◦ C.
3.2.2 Thermal interface damage
Over the past years, some previous work has been con-
ducted concerning the thermal resistance of the interface. For
instance, Willam et al. [17] addressed the nonlinear relation-
ship between the convective heat transfer coefficient of the
interface and the separation. Özdemir [19] defined a thermal
damage variable with the ratio of the maximum equivalent
interface opening and the crack equivalent interface open-
ing. Sapora and Paggi [21] adopted the Kapitza’s constant
resistance model to formulate the relationship between the
thermal flux and the normal gap across the cohesive interface.
In this work, an irreversible thermal interface damage vari-
able Dcθ based on [19] is expressed by
λm
Dcθ = . (3.41)
λcr
The maximum equivalent interface opening λm was intro-
duced in Sect. 3.1.2 and the crack equivalent interface
opening λcr is given by


 
2
λcr = [|u|]2n cr + [|u|]2ti cr , (3.42)
i=1
where [|u|]n cr and [|u|]ti cr are the normal interface opening
and the tangential interface opening of the complete crack,
where traction values are quite small, e.g. 0.1 f t in the post-
peak regime of the traction-separation curve in Fig. 7. By
using Dcθ , the fundamentals of mechanical-thermal cohesive
coupling are established.
3.2.3 Thermal conduction across the interface in the FEM
To establish cohesive zone model together with a micro-
mechanically motivated thermal flux-separation relation, the
evolving thermal conduction across the crack interface has
to be considered. In a single cohesive element, see Fig. 9, the
nodal temperature vector is given by
θ̂c = (θ̂c1 , θ̂c2 , θ̂c3 , θ̂c4 , θ̂c5 , θ̂c6 )T . (3.43)
Comput Mech
 
The temperature jump across the interface is defined by j b · ∇ηs dv + j̄b ηs da
Bt ∂ Bt

[|θ |] = B θc θ̂c , (3.44)
− jc+ (ηs+ − ηs− ) da = 0. (3.52)
∂ Bt+
with the aid of B θc
 T 3.3.1 Constitutive equation of diffusion across the interface
B θc = N1 N2 N3 −N1 −N2 −N3 . (3.45)
As displayed in Fig. 6, the jump of the humidity [|s|] across
The shape functions NI are introduced in Eq. (3.26). Lin- two separate parts ∂Bt+ and ∂Bt− is expressed by
earization of the interface part in Eq. (3.37) with respect to θ
leads to the thermal stiffness matrix of the interface element [|s|] = s + − s − . (3.53)
K θce
The constitutive law of the humidity diffusion cross the
np np 
  interface crack is formulated by
K θce = B θcIT (1 − Dcθ )kc B θc J dv, (3.46)
I =1 J =1 t
jc := −(1 + M)dc [|s|], (3.54)
and the thermal residual of the interface element r θce
where dc is the diffusivity of the interface. In analogous to
 np np the thermal problem, the perfectly diffusion interface should
r θce = B θcIT qc dv, (3.47) have infinitely large dc , yet a sufficiently large value is
I =1 J =1 t used during the numerical simulation. A scalar M is defined
in order to comply with the experimental observation [67]
where qc is given in Eq. (3.39). that the diffusivity of concrete rises as the crack width is
increased.
3.3 Diffusion problem Jang et al. [67] adopted the steady-state migration test to
measure the diffusivity of concrete as a function of crack
Analogous to the thermal problem, the weak form of mass width, see Fig. 10a for the experimental data. It was also
balance equation is given by found that the diffusivity does not increase until the crack
   width is above the threshold value, around 55–80 µm. Then
j b · ∇η dv + s
j̄b η da −
s
jc+ ηs+ da the experimental data in Fig. 10a is simply replaced by a curve
Bt ∂ Bt ∂ Bt+ of M as a function of crack width, as seen in Fig. 10b. Above

− jc− ηs− da = 0, (3.48) the threshold value, M starts to linearly increase with the
∂ Bt− crack width. Thus, the experimental observation mentioned
above can be modeled by Eq. (3.54) with the aid of M from
where s is the relative humidity and ηs is a diffusion test Fig. 10.
function. j̄b is the prescribed diffusion boundary condition
and the diffusion flux in the bulk phase j b is obtained through 3.3.2 Diffusion across the interface in the FEM
the Fick’s law
Similar to the case of thermal conduction across interface,
j b := −db grad s, (3.49) the nodal humidity vector ŝc in the global coordinate system
is written as
where db is the diffusivity of the bulk phase. Multiplying the
diffusion flux j c across the interface crack with an outward
ŝc = (ŝc1 , ŝc2 , ŝc3 , ŝc4 , ŝc5 , ŝc6 )T , (3.55)
unit normal n leads to the normal component jc
with the aid of B sc
jc := j c · n. (3.50)
 T
The continuity condition of the normal diffusion flux jc has B sc = N1 N2 N3 −N1 −N2 −N3 , (3.56)
to be ensured
where shape functions are defined in Eq. (3.26). The humid-
jc+ = − jc− , (3.51) ity diffusion across the interface can be defined as

thus yielding [|s|] = B sc ŝc . (3.57)

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 Comput Mech

(a) 1.5 (b) 1.5

1.4 1.4

Diffusivity (10− 8cm2 / s)

1.3 1.3

1.2 1.2

M (-)
1.1 1.1

1 1

0.9 0.9

0.8 0.8
0 50 100 150 200 250 300 0 50 100 150 200 250
Crack width ( μ m) Crack width ( μ m)

Fig. 10 a Measured relationship between diffusivity and crack width [67] and b artificially defined M as a function of crack width

The linearization of the interface part in Eq. (3.52) with
respect to s yields the diffusion tangent stiffness matrix of
the interface element K sce
np np 
 
K sce = cI (1 + M)dc B c J dv,
B sT
I =1 J =1 t
and the diffusion residual of the interface element r sce
np np 
 
r sce = B sT
cI jc dv,
I =1 J =1 t
where jc is given in Eq. (3.54).
4 Mechanical–thermal–diffusion coupling
As pointed out before, the debonding at the ITZ between
cement paste and aggregates could affect thermal conduction
and humidity diffusion in concrete. In order to describe this
phenomena, the traction-separation law in CZM combined
with micromechanically motivated thermal flux-separation
relation and diffusion flux-separation relation is established
at interface elements.
4.1 Staggered method
The computational cost is high for solving three-dimensional
completely coupled multiphysics problems. For this reason,
a staggered method is utilized allowing to solve the fields
sequentially, such that the size of the discretized problem is
greatly reduced, see [68]. Within this method, each field is
solved individually within the discretized time step, allow-
ing the unknowns of the corresponding field to be active
and keeping the unknowns of the other fields constant. As
long as each field is solved, the corresponding unknowns are
updated, which are employed for the next field variables. In
the following, the time step is incremented and the proce-
dures mentioned above are repeated. Usually staggering has
the disadvantage of a small time step restriction in view of
its explicit nature. However, it has a significantly simpler
algorithmic structure when compared to an implicit scheme
s
(3.58) due to the sequential solution of the coupled system of field
equations, see [69].
The next objectivity is to apply the staggered method to
the concrete with an intention of presenting how the debond-
ing at ITZ yields the temperature jump [|θ |] and humidity
jump [|s|] across the crack interface, and subsequently affects
(3.59)
the thermal conduction and humidity diffusion in the bulk
phase of concrete. In this work, the mesostructure of con-
crete is comprised of randomly distributed aggregates with
a volume fraction of 40 % embedded in the cement paste
with the dimension of 100 × 100 × 100 mm3 as well as
zero-thickness interface elements exhibiting ITZ. The con-
crete is subjected to uniaxial tension combined with a
constant temperature and relative humidity prescribed on
the top surface of the concrete sample. The models of
mechanical–thermal–diffusion coupling are established in
not only the bulk phase but also in the interface phase.
For the bulk phase, the interactions among fields are not
taken into account, yet solving the fields sequentially based
on a staggered approach. The framework of mechanical–
thermal–diffusion coupling in the interface phase is dis-
played in Fig. 11, where mechanical–thermal cohesive and
mechanical–diffusion cohesive couplings are individually
carried out with the aid of a staggered method, namely
no interactions between thermal and diffusion fields. One
can find the coupling algorithm in Table 3 and the mate-
rial parameters in Table 4. As mentioned before, penalty
parameters are defined for thermal conductivity and diffusiv-
ity of the interface. The infinitely large penalty parameters
yield the perfect thermal conduction and diffusion across
the interface. However, realistically sufficiently large para-
meters are chosen explained by not only non-existence of
a perfect interface but also convergence problems due to

123
Comput Mech

Table 4 Material parameters of components adopted for mechanical–

Thermal thermal–diffusion coupling
Components Cement paste Aggregate Interface

E (N/mm2 ) 2300 7000 -

Loading ν (−) 0.21 0.2 –
Mechanical At (−) 1.0 – –
Bt (−) 10,000 – –
Ac (−) 1.0 – –
Bc (−) 10,000 – –
k0 (−) 0.0001 – –
Diffusion
ft (N/mm2 ) 3.4 – 3.4
G f (N/mm) 0.1 – 0.1
Fig. 11 Framework of mechanical–thermal–diffusion coupling at
K p (N/mm3 ) – – 50,000
interface
Thermal conductivity 1.4 [70] 2.828 [71] 100
(W/mK)
Table 3 Algorithm of mechanical–thermal–diffusion coupling based Diffusivity (cm2 /h) 2.0e−3 [72] 0.04e−3 [73] 1
on staggered method

1. Mechanical field. Assume aggregates to behave elastically, define

Mazars damage model in cement paste, and apply the CZM in
the interface phase to model debonding between cement paste
and aggregates, for updating displacement un+1 .
2. Thermal field. Apply Fourier’s law in Eq. (3.34) in the bulk phase
and the relation of thermal flux qc and temperature jump [|θ|] in
Eq. (3.39) in the interface phase, for updating temperature θ n+1 .
3. Diffusion field. Use Fick’s law in Eq. (3.49) in the bulk phase and
the relation of diffusion flux jc and relative humidity jump [|s|] in
Eq. (3.54) in the interface phase, for updating relative humidity
s n+1 .
4. Increase time step. Update all the field variables and set the time
step forward to go back to step 1.
large penalty parameters from a numerical point of view, see
Table 4.
4.2 Mechanical results
4.2.1 Influence of parameters in CZM
With emphasis to the nonlinear phenomena only induced
by the CZM, cement paste is assumed to behave elas-
tically. The lower surface of concrete is fixed and the
tensile displacement is prescribed at the upper surface in
z direction. Figure 12 illustrates the influences of tensile
strength f t and fracture energy G f on the macroscale stress-
strain relationship of concrete in uniaxial tension. One can
observe the common procedure from perfectly bonded to
partially debonded. Here the curves of perfectly bonded
and completely debonded are obtained by the simulations
of the mesostructure without interface elements between
the cement paste and aggregates, as well as with aggre-
gates replaced by voids respectively. Furthermore, the case
of larger tensile strength requires a larger load to initialize
the debonding between cement paste and aggregates. For
various fracture energies, it is observed that the debonding
occurs under identical tensile load, yet following different
debonding trends.
4.2.2 Debonding interface damage
As indicated before, the prescribed tensile load may result in
the debonding at the ITZ between cement paste and aggre-
gates. However, it is challenging to capture the interface
failure due to its quasi-brittle property, without the aid of
SEM. Alternatively, a debonding damage Dcd is defined in
the interface elements with the same formulation of thermal
interface damage Dcθ in Eq. (3.41), quantifying the fail-
ure of the interface or how much the interface elements
debond. Figure 13 displays the debonding damage Dcd in
the interface elements of three concrete samples with dif-
ferent distributions of aggregates in uniaxial tension, from
which one can observe that the debonding interface damage
Dcd is initialized and then enhanced at the lower surfaces of
aggregates as the tensile load increases. Moreover, the dis-
tributions of aggregates greatly affect the interface failure
locally.
4.3 Thermal results
The debonding at the ITZ between cement paste and aggre-
gates induced by uniaxial tensile load yields the temperature
jump [|θ |] across the crack interface, thereby forming the
thermal resistance along the interface and reduction of ther-
mal flux in concrete, see Fig. 14a. The thermal interface
damage is formed and then increased at the lower sur-

123
 Comput Mech

Fig. 12 Influences of (a) (b)

parameters in CZM on 18 18
macroscale behavior of concrete 16 Perfectly bonded 16
Voids Perfectly bonded
with elastic cement paste in 14 14
f t =2.5 Voids
uniaxial tension a tensile 12 f t =3 12 G f =0.5

Stress (MPa)

Stress (MPa)
strength and b fracture energy f t =3.5 G f =0.1
10 10
8 8
6 6
4 4
2 2
0 0
0 0.5 1 1.5 2 2.5 3 3.5 4 0 0.5 1 1.5 2 2.5 3 3.5 4
Strain (10− 4) Strain (10− 4 )
Increasing loading

x y

(a) Random I (b) Random II (c) Random III

Fig. 13 Debonding interface damage of three samples with different distributions of aggregates in increasing uniaxial tension

face of aggregates as the tensile load rises, corresponding
to the debonding interface damage, displayed in Fig. 13.
Thus, it results in the reduction of thermal conduction in
the whole concrete sample, particularly with a great reduc-
tion in the regime where the interface elements strongly
debond. If the concrete is subjected to uniaxial compres-
sion, one can obtain the thermal interface damage and the
reduction of thermal conduction as well, see Fig. 14b.
The simulation results provide the reference to analyze
the change of thermal property of cementitious materi-
als.
4.4 Diffusion results
Figure 15 illustrates the diffusion flux of concrete, as the
tensile loading is increased. However, no apparent influ-
ences of debonding on diffusion are not observed. It can
be explained by the relative low diffusivity of aggregates
in contrast to cement paste, see Table 4. Hence, it forms the
nature diffusion resistance between cement paste and aggre-
gates.
However, extensive experiments were conducted to
present the phenomena that the diffusivity of concrete is
increased as the crack width rises, see [9] and [74], which
could be explained by the existence of cracks throughout con-
crete, rather than only debonding between cement paste and
aggregates. Alternatively, assuming the diffusivity of aggre-
gates to be identical to the one of cement paste, the problem
mentioned above is transferred to analyze the influence of
crack on the diffusivity in cement paste. When a larger tensile
load is prescribed on concrete, the diffusion flux is increased,
see Fig. 16.

123
Comput Mech
(a11 ) (a21 )
(a12 ) (a22 )
(a13 ) (a23 )
x y
(a)
Fig. 14 (a11 ) Material distribution of cross-section and (a21 ) thermal
flux of perfectly bonded and (a12 )–(a13 ) thermal interface damage and
(a22 )–(a23 ) thermal flux of imperfectly bonded and (b11 ) material dis-
tribution of cross-section and (b21 ) thermal flux of perfectly bonded
5 Conclusion
In this work, the mesostructure of concrete was comprised
of randomly distributed aggregates embedded in the cement
paste and interface elements with zero-thickness as th e repre-
sentation of interfacial transition zone (ITZ). Mazars damage
model was defined in the cement paste and aggregates are
assumed to behave elastically. The interface elements are
driven by the cohesive zone model (CZM) for describing
the debonding between the cement paste and aggregates.
Also, the influence of various parameters on the macroscale
mechanical behavior of concrete was analyzed. The inves-
tigated parameters were tensile strength, fracture energy,
specimen size as well as random distribution of aggregates. A
scalar interface damage parameter was defined in the inter-
(b11 ) (b21 )
(b12 ) (b22 )
(b13 ) (b23 )
(b)
and (b12 )–(b13 ) thermal interface damage and (b22 )–(b23 ) thermal flux
of imperfectly bonded, (a in tension and b in compression, load is
increased from upper to lower, the unit of thermal flux is (W/m2 ))
face elements in order to quantify how much they debond
in tension and in compression respectively. Apart from the
mechanical problem, the influence of the interface debonding
on the thermal conduction as well as humidity diffusion was
also investigated. A thermal damage variable was defined
by the ratio of the maximum equivalent interface opening
and the crack equivalent interface opening, in order to illus-
trate the progressive thermal resistance due to the interface
crack. The nonlinear relationship between the diffusivity and
crack with from the experiment [67] is incorporated. Then
the traction-separation law in CZM combined with micro-
mechanically motivated thermal flux-separation relation and
diffusion flux-separation relation was established in the inter-
face elements, thus enabling to describe the temperature jump
[|θ |] and humidity jump [|s|] across the cohesive crack.
123
 Comput Mech

Fig. 15 a Material distribution (a) (b)

of cross-section and b diffusion
flux of perfectly bonded and c, d
diffusion flux of imperfectly
bonded (uniaxial tensile load
increases from left to right), the
unit of diffusion flux is
(Kg/m2 s)

(c) (d)

x y

Fig. 16 Diffusion flux of (a) (b)

concrete subjected to a no load
and b relatively large load, the
unit of diffusion flux is
(Kg/m2 s)

x y

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