Construction and Building Materials 336 (2022) 126875

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Construction and Building Materials

journal homepage: www.elsevier.com/locate/conbuildmat

Sensitivity of the strength and toughness of concrete to the properties of the

interfacial transition zone
C.E. Torrence a , J.E. Trageser a , R.E. Jones b , J.M. Rimsza a ,∗
a
Sandia National Laboratories, Albuquerque, NM 87185, United States of America
b
Sandia National Laboratories, Livermore, CA 94551, United States of America

ARTICLE INFO ABSTRACT

Keywords: Civil infrastructure is made primarily of concrete structures or components and therefore understanding
Cement durability and fracture behavior of concrete is of utmost importance. Concrete contains an interfacial transition
Concrete zone (ITZ), a porous region surrounding the aggregates, that is often considered to be the weakest region
Peridynamics
in the concrete. The ITZ is poorly characterized and property estimates for the ITZ differ considerably. In
Fracture
this simulation study, representative concrete mesostructures are produced by packing coarse aggregates with
Interfacial transition zone
Mesoscale model
realistic geometries into a mortar matrix. A meshless numerical method, peridynamics, is utilized to simulate
the mechanical response including fracture under uniaxial compression and tension. The sensitivity of the
stiffness and fracture toughness of the samples to the ITZ properties is computed, showing strong relationships
between the ITZ properties and the effective modulus and effective yield strength of the concrete. These results
provides insight into the influence of the poorly characterized ITZ on the stiffness and strength of concrete.
This work showcases the applicability of peridynamics to concrete systems, matching experimental strength and
modulus values. Additionally, relationships between the ITZ’s mechanical properties and the overall concrete
strength and stiffness are presented to enable future design decisions.

1. Introduction
U.S. infrastructure is aging and much of it is in poor repair. The
American Society of Civil Engineers’ 2021 report graded the overall
infrastructure of the United States a C, where 11 out of 17 categories
are marked a D grade including roads, dams, levees, and stormwater
infrastructure [1]. As much built infrastructure is composed of con-
crete, understanding its durability and susceptibility to fracture is a
high priority.
Computational approaches offer a way to obtain data more rapidly
than laboratory experiments, as well as the flexibility to test a wide
variety of parameters and mix designs. Concrete is a composite ma-
terial, composed of hard aggregates, cement binder and a variety
of other additives. Concrete is also a brittle material, meaning that
fractures in a concrete structure can rapidly spread and lead to failure.
As such, simulations involving concrete need to include the ability
to model fracture. Previously, concrete models have been primarily
built with the finite element method (FEM) [2,3], the discrete element
method (DEM) [4,5], or fast-Fourier transform (FFT) methods [2,6].
FEM has been the most widely used, however this approach includes
the challenge of generating a representative finite element mesh, which
is notoriously difficult for composite materials [7], and require cohesive
zones [8] or phase fields [9,10] to model fracture. DEM and FFT
methods use regular grids or arrangements of nodes or voxels to avoid
the challenge of generating a mesh the conforms to the aggregates,
but these methods have difficulty modeling fracture due to the use of
spatial derivatives in their numerical formulations [11,12].
A relatively new formulation of continuum mechanics, peridynam-
ics, was developed in 2000 by Silling [13]. The mathematical for-
mulation of peridynamics uses integrals, not spatial derivatives, to
describe mechanical equilibrium. Due to the lack of spatial derivatives,
cracks and other discontinuities can be handled easily in peridynam-
ics. As with some other numerical methods, peridynamics typically
employs a grid or cloud of discrete nodes to represent material. Each
node affects others in its vicinity and a horizon parameter determines
the radius nonlocal influence. Peridynamics has recently been used
to model 2D concrete fracture and chloride diffusion using a three
phase model consisting of a cement matrix, circular aggregates, and
an interfacial transition zone [14,15]. A recent paper also modeled 2D
chemomechanical fracture of cement paste using peridynamics [16].
These references demonstrated the usefulness and suitability of peridy-
namics to model fracture and chloride ingress in cement and concrete
by simulating realistic patterns of diffusion and fracture. Expansion on

∗ Corresponding author.
E-mail address: jrimsza@sandia.gov (J.M. Rimsza).

https://doi.org/10.1016/j.conbuildmat.2022.126875
Received 19 October 2021; Received in revised form 26 January 2022; Accepted 14 February 2022
Available online 25 April 2022
0950-0618/© 2022 Elsevier Ltd. All rights reserved.
C.E. Torrence et al.
this previous work is needed, as a study using FEM showed that 2D
simulations are not sufficient to accurately capture the behavior of con-
crete in compression [17]. Additionally, the use of realistic aggregate
shapes is critical for predicting accurate mechanical properties, since in
3D simulations idealized circular and spherical aggregates were shown
to over-predict mechanical response to uniaxial loading [2,18]. This
motivates modeling concrete with realistic 3D aggregate shapes using
peridynamics, which to the authors’ knowledge has not been previously
reported.
The region between the aggregates and the surrounding cement,
referred to as the interfacial transition zone (ITZ), has significant effects
on the properties of concrete. The ITZ is porous and weaker than the
surrounding cement paste [19]. As the ITZ is the ’weakest link’ in
the material, fracture patterns typically travel along ITZ regions in
the material [19]. This region has been studied via scanning electron
microscopy (SEM) and nanoindentation to qualitatively describe the
characteristics of the region [20], however the mechanical proper-
ties and fracture parameters remain poorly estimated and may be
intrinsically variable. Nanoindentation measurements estimate the ITZ
thickness to be in the range of 25–50 μm [20–22]. Additionally, supple-
mentary cementitious materials (SCMs), such as fly ash, metakaolin,
and CSH seeds have been shown to decrease the porosity of the ITZ,
therefore the properties of the ITZ will vary with mix design [23–
26]. The thickness of the ITZ has been well studied [27–29] and the
thickness is inversely correlated to the strength of concrete [24,29,
30]. Measurements of the Young’s modulus of the ITZ vary widely,
ranging from 30% to 92% [14,21,22,24,31] of the Young’s modulus
of the cement paste. In regard to defining the mechanical properties
of the ITZ in simulations, there is not a consensus in the scientific
literature about what the ITZ fracture toughness or stiffness values are.
Simulations in this field use different values or do not incorporate the
ITZ at all. As such, this work treats these parameters as uncertain and
helps fill the knowledge gap surrounding the influence of the ITZ’s
mechanical properties on the overall strength and stiffness of concrete
in simulations.
In this work, detailed 3D peridynamics simulations are used to
investigate the impact of the ITZ mechanical properties on the overall
strength and stiffness of concrete. In Section 2 we outline the compu-
tational methodology used to generate the 3D virtual concrete using
real aggregate shapes packed randomly into cubical samples. Then Sec-
tion 2.2 provides an overview of the state-based peridynamics method
used in this work. In Section 3 we present the results of simulating
a large ensemble of concrete realizations in both uniaxial tension and
compression. Given the uncertainty of the material parameters of the
ITZ, we calculate the sensitivity of concrete stiffness and strength to the
properties of the ITZ in Section 3.5. We conclude with Section 4 where
we summarize the primary findings.
2. Method
We constructed realistic concrete configurations with an insertion–
rejection method developed in previous work [3]. Using a large en-
semble of these model concrete samples, we simulated deformation up
to failure of these structures in both uniaxial tension and compression
using peridynamics (PD).
2.1. Construction of concrete mesostructures
Concrete is composed of cement paste, fine aggregates, and coarse
aggregates, where the fine and coarse aggregates fill approximately
70% of the volume in standard concrete [19]. Due to the computational
expense of packing a 70% volume fraction mesostructure, this work
considers concrete to be coarse aggregates suspended in a mortar
matrix, where mortar is the blend of cement paste and fine aggregates.
Since normal-strength concrete typically has approximately 40% by
volume coarse aggregates [19], we selected this as the target coarse
2
Construction and Building Materials 336 (2022) 126875
Table 1
Sieve size ranges used to sort aggregates.
Sieve Aggregate width range [mm] Aggregate volume fraction
1 26.0–17.5 35%
2 17.0–12.5 40%
3 12.5–9.5 20%
4 9.5–4.75 5%
aggregate volume fraction, 𝜙. Previous work [2,3] has shown this
approach to be an effective method of modeling concrete behavior.
The primary task in creating model concrete realizations is pack-
ing irregularly shaped aggregates in a sample volume. An insertion–
rejection scheme [3,32–34] is employed, based on preventing overlap
of aggregate volumes, which is summarized in Table 2. The three
dimensional realizations utilized coarse aggregate shapes which are re-
constructed from experimentally measured aggregates using the method
described in Garboczi et al. [35]. Examples of the reconstructed ag-
gregates can be seen in Fig. 1a. A set of 212 distinct limestone coarse
aggregate shapes were available for use in this work. For computational
efficiency in the subsequent insertion trials, this set of aggregate shapes
were duplicated and rotated randomly tenfold, an approach used in
Torrence et al. [3]. This resulted in a large (>2000) aggregate ensemble
to select aggregates for insertion in a 75 mm3 cubic sample domain. The
domain size of 75 mm3 is chosen due to the convergence of short-term
behavior in Ref. [3]. Concrete has a well known and well studied size
effect [36–38], in this work we use an representative domain size of
75 mm3 and hold the domain size constant to avoid influence of size
effects.
The aggregates are sorted into four standard sieve sizes used in
the field of civil engineering [23], the sieve sizes and proportion of
aggregates selected from each sieve is given in Table 1. This is done
so that the largest aggregates could be inserted earliest in the packing
process when the most free volume is available. Using a trial and
rejection algorithm based on overlap of inserted aggregate and the
already placed aggregates, the aggregates are randomly placed in the
cubic domain until the target volume fraction 𝜙 is reached. Since the
model mesostructures are meant to represent cubes cut from larger
concrete samples, the boundary conditions utilized in the mesostruc-
ture generation algorithm allow for the aggregates to intersect the
boundary. These aggregates are cut at the boundary and the exterior
portion is deleted. The algorithm tries to place an aggregate up to 15
times before discarding the aggregate and selecting a new aggregate.
A representative concrete sample is shown in Fig. 1b. Further details
about this algorithm can be found in Torrence et al. [3] and details
regarding the aggregate–aggregate overlap check can be found in [39].
To generate the point cloud discretization for the peridynamic
meshless method, the generated 75 mm3 volume-based mesostructures
are converted to a lattice of closest packed nodes in a face-centered
cubic (FCC) arrangement using MATLAB software. After preliminary
simulations, a 353 unit cell lattice (with over 182,000 nodes) was cho-
sen as a balance between mesostructure resolution and computational
expense. This 353 unit cell lattice represents the 75 mm3 concrete
mesostructure, such that each unit cell spans a width of 2.14 mm.
Each unit cell in the lattice is composed of 14 nodes shared among
neighboring unit cells, where 8 nodes make up the corners and 6 nodes
lie in the faces of the FCC unit cell. Nodes are assigned to either the
aggregate or mortar material phases based on whether the node lies
within an aggregate volume or not. Due to the close packed nature
of an FCC lattice, the node spacing is 1.5 mm. Four layers of rigid
nodes, representing platens, are added to the top and bottom of the
mesostructure to act as means of applying compression or tension. A
representative discretization is shown in Fig. 1c.
C.E. Torrence et al. Construction and Building Materials 336 (2022) 126875

Fig. 1. Model concrete construction process: (a) reconstructed aggregates, (b) concrete realization, (c) node discretization.

Table 2 where 𝐌 is the deformed direction vector state given by

Algorithm for packing aggregates. {
𝝃+𝜼
while volume fraction < target do ′ ‖𝝃+𝜼‖
, ‖𝝃 + 𝜼‖ ≠ 0
𝐌[𝐱, 𝑡]⟨𝐱 − 𝐱⟩ = (3)
for sieve size in sieves do 𝟎, otherwise
Determine current sieve size from current volume fraction
Randomly select aggregate from current sieve size and 𝑡[𝐱, 𝑡] is a scalar state described by
Translate aggregate to random location in domain
𝜔(‖𝝃‖)
Check for overlap with neighboring aggregates 𝑡[𝐱, 𝑡]⟨𝝃⟩ = ((3𝜅 − 5𝐺) 𝜃(𝐱, 𝑡)‖𝝃‖ + 15𝐺 (‖𝝃 + 𝜼‖ − ‖𝝃‖)) , (4)
if overlap is detected then 𝑚𝛿
if number of placement tries < maximum tries limit then
where 𝜅 is the bulk modulus and 𝐺 is the shear modulus. The radial
while overlap is detected do
Translate to a new randomly selected location in domain influence function 𝜔(‖𝝃‖) scales the force density contribution that
Check for overlap with neighboring aggregates neighboring material points exert on material point 𝐱. The scalar 𝑚𝛿
end while is a weighted volume defined by
else
Discard aggregate 𝑚𝛿 = 𝜔(‖𝝃‖)‖𝝃‖2 𝑑𝑉𝐱′ . (5)
Randomly select new aggregate ∫𝐱
Reset placement tries counter
end if The function 𝜃(𝐱, 𝑡) is the nonlocal dilatation and is characterized by
end if 3
Update volume fraction 𝜃(𝐱, 𝑡) = 𝜔(‖𝝃‖)‖𝝃‖ (‖𝝃 + 𝜼‖ − ‖𝝃‖) 𝑑𝑉𝐱′ . (6)
end for
𝑚𝛿 ∫𝐱
end while To simulate fracture, a critical stretch criterion is employed to
determine whether a bond is broken or intact. The stretch in a bond
between points 𝐱′ and 𝐱 is given by
‖𝜼 + 𝝃‖ − ‖𝝃‖
𝑠(𝝃, 𝑡) ∶= , (7)
2.2. Model of deformation and fracture ‖𝝃‖
and if the stretch of a bond exceeds a critical value 𝑠𝑐 then the bond is
Peridynamics is a nonlocal reformulation of continuum mechanics severed irreversibly. This is implemented via the function
{
where material points are able to interact over a distance through bonds 1, 𝑠(𝝃, 𝑡) < 𝑠𝑐 for all 0 ≤ 𝑡′ < 𝑡
connecting points. In its mathematical formulation, the divergence of 𝜇(𝐱′ , 𝐱, 𝑡) = (8)
0, else
stress measuring local stress balance is replaced by an integral oper-
Damage, as a measure of fraction of bonds broken at a material point,
ator, thus reducing regularity issues arising from the nucleation and
is given by
propagation of damage such as cracks within the material. In this work,
state-based peridynamics [40] is employed which has the equation of ∫ 𝜇(𝐱′ , 𝐱, 𝑡)𝑑𝑉𝐱′
𝐱
𝜙(𝐱, 𝑡) = 1 − . (9)
motion ∫ 𝑑𝑉𝐱′
𝐱
{ }
𝜌(𝐱)̈𝐮(𝐱, 𝑡) = 𝐓[𝐱, 𝑡]⟨𝐱′ − 𝐱⟩ − 𝐓[𝐱′ , 𝑡]⟨𝐱 − 𝐱′ ⟩ 𝜇(𝐱′ , 𝐱, 𝑡)𝑑𝑉𝐱′ (1) In order to accommodate interfaces, the bulk modulus 𝜅, shear
∫𝐱
modulus 𝐺, and critical stretch 𝑠𝑐 in (4) are allowed to vary depending
where 𝜌 is the density, 𝐮 is the displacement field, 𝐱 and 𝐱′ are material on whether the interaction between 𝐱′ and 𝐱 crosses an interface.
points, 𝐱 is a spherical neighborhood of radius 𝛿 about 𝐱, 𝐓[𝐱, 𝑡] is the Specifically, 𝜅, 𝐺, and 𝑠𝑐 are piecewise constant functions of 𝐱 and 𝐱′ ,
force vector state field at 𝐱 and time 𝑡, 𝐓[𝐱, 𝑡]⟨𝐱′ −𝐱⟩ is the force material where if 𝐱′ and 𝐱 lie in the same material then 𝜅, 𝐺, and 𝑠𝑐 are the bulk
point 𝐱′ exerts on 𝐱, and 𝜇(𝐱′ , 𝐱, 𝑡) is a piecewise constant function modulus, shear modulus, and fracture energy of that material and if 𝐱′
describing whether a bond is intact or broken. For convenience, we and 𝐱 lie in different materials then 𝜅, 𝐺, and 𝑠𝑐 are assigned distinct
introduce notation for the differences 𝝃 = 𝐱′ −𝐱 and 𝜼 = 𝐮(𝐱′ , 𝑡)−𝐮(𝐱, 𝑡). values based on the interface they cross. This enables a numerically
This work utilizes the well-known linear peridynamic solid (LPS) efficient model of the ITZ that avoids resolving it as a third material.
model [40], which is a nonlocal analog of the classical isotropic linear
elastic material model. In the LPS model, the force vector state field is 2.3. Numerical implementation
described by
Peridigm is a Sandia National Laboratories developed program used
𝐓[𝐱, 𝑡] = 𝑡[𝐱, 𝑡]𝐌[𝐱, 𝑡], (2) to implement the peridynamics numerical method, more information

3
C.E. Torrence et al. Construction and Building Materials 336 (2022) 126875

about Peridigm can be found in Ref. [41]. Since peridynamics is a non- Table 3
Physical properties of a limestone aggregate concrete. Matrix is mortar containing
local method, the range of influence in the equation of motion Eq. (1)
cement and fine aggregates. The resolved inclusions are the coarse limestone aggregates.
must be selected. Typically this neighborhood 𝐱 is taken to be a sphere The interface properties are derived from the degraded mortar properties in Ref. [14].
of radius 𝛿. The radius is frequently referred to as the horizon and Concrete
is usually kept constant over the set of material points. The standard
Volume fraction (coarse) 𝜙 0.4 Ref. [19]
choice for the horizon is approximately 2-3× the node spacing [42].
Mortar
Larger values of the horizon will reduce the quadrature error; however,
values larger than necessary will significantly increase computational Young’s modulus [GPa] 𝐸 26.7 Ref. [47]
Poisson’s ratio 𝜈 0.23 Ref. [47]
expense while only providing marginally improved results. In this work,
Fracture toughness [MPa-m1∕2 ] 𝐾Ic 0.30 Ref. [48]
the node spacing is 1.5 mm and a horizon value of 5 mm was selected.
Aggregate
The dynamics in this simulation occur over a sufficiently large time
scale so that explicit time-stepping methods are unrealistic. Thus a Young’s modulus [GPa] 𝐸 55.0 Ref. [49]
Poisson’s ratio 𝜈 0.2 Ref. [49]
quasi-static solution to the LPS formulation of Eq. (1), which minimizes Fracture toughness [MPa-m1∕2 ] 𝐾Ic 1.92 Ref. [50]
inertial effects, is desired. To achieve quasi-static solutions as a function
Interface
of pseudo-time, we employed a dynamic relaxation solver [43,44] by
Modulus [GPa] 𝐸 0.92 𝐸mortar Ref. [14]
adding damping to the system (1):
Fracture toughness [MPa-m1∕2 ] 𝐾IC 0.82 𝐾ICmortar Ref. [14]
{ }
̇
𝜌(𝐱)̈𝐮(𝐱, 𝑡)−𝛾 𝐮(𝐱, 𝑡) = 𝐓[𝐱, 𝑡]⟨𝐱′ − 𝐱⟩ − 𝐓[𝐱′ , 𝑡]⟨𝐱 − 𝐱′ ⟩ 𝜇(𝐱′ , 𝐱, 𝑡)𝑑𝑉𝐱′ ,
∫𝐱
Table 4
Computational parameters.
(10)
Concrete
where 𝛾 is a constant determining the amount of damping. Our ap- Specimen size [mm] 𝐿 75
proach to discretizing Eq. (10) follows the mesh-free method found Node spacing [mm] 𝓁 1.51
in [45]: Horizon [mm] ℎ 5
Damping [1/s] 𝛾 250.0
∑
𝑁
{ } Time-step [s] Δ𝑡 10−7
̇
𝜌(𝐱)̈𝐮(𝐱, 𝑡) − 𝛾 𝐮(𝐱, 𝑡) = 𝐓[𝐱, 𝑡]⟨𝐱𝑖′ − 𝐱⟩ − 𝐓[𝐱𝑖′ , 𝑡]⟨𝐱 − 𝐱𝑖′ ⟩ 𝜇(𝐱𝑖′ , 𝐱, 𝑡)𝛥𝑉𝐱′ , Mortar
𝑖
𝑖=1
Critical stretch 𝜆𝑐 0.0198
(11)
Aggregate
where 𝑁 is the number of neighbors in the discrete neighborhood of Critical stretch 𝜆𝑐 0.0484
𝐱 and 𝛥𝑉𝐱′ are tributary volumes. To solve Eq. (11), a Velocity-Verlet Interface
𝑖
scheme is employed to solve the system: Critical stretch 𝜆𝑐 0.0177
1 ( )
⎧ 𝐮̇ 𝑛+ 2 = 1 − 𝛾𝛥𝑡 𝐮̇ 𝑛 + 𝛥𝑡 𝐮̈ 𝑛
2𝛿 2
⎪ 1
⎪ 𝐮𝑛+1 = 𝐮𝑛 + 𝛥𝑡𝐮̇ 𝑛+ 2
⎨ in Table 3, where the matrix represents mortar, the inclusions are
⎪ Calculate 𝐅𝑛+1
( )−1 ( ) limestone aggregates, and ITZ is the porous interface surrounding the
⎪ 𝑛+1 1
⎩ 𝐮̇ = 1+𝛾𝛥𝑡
2𝜌
̇ 𝑛+ 2 + 𝛥𝑡 𝐅𝑛+1
𝐮 2𝜌 aggregates Therefore, while the ITZ is not defined by a set of nodes,
it is incorporated into the model through the treatment as an interface
where 𝐅𝑛+1 corresponds to the right-hand side of (11) at time step 𝑛+1.
through the definition of the aggregate–mortar interface bonds. For the
ITZ we employ the proportional parameters from Li and Guo [14] who
2.3.1. Boundary value problem
define the ITZ properties as 82% of the mortar modulus and 92% of
Rigid platens at the top and bottom of the concrete mesostructure
the mortar fracture toughness.
are used to apply nominally uniaxial tension or compression to the
Some of these continuum properties need to be transformed for
cubes. The bottom platen is held fixed and the top platen is displaced
use in peridynamics. In particular, the critical stretch of a bond, 𝑠𝑐 in
at a rate of 0.00075 m/s in pseudo-time. Displacement of the platens
(7), is used as a fracture criterion. Based on (rigid) separation of two
are also constrained the lateral directions. The lateral faces edges of
hemispheres the critical stretch, 𝑠𝑐 , is related to the energy release rate
the concrete cubes are traction free. The plattens are considered to be
𝐺0 and the bulk modulus 𝜅:
bonded to the top and bottom faces of the cube to prevent slippage. √
5𝐺0
𝑠𝑐 = (12)
2.3.2. Material properties 9𝜅𝛿
The constituents of concrete, mortar and aggregates, behave isotrop- where 𝛿 is the selected horizon [40]. The energy release rate 𝐺0 is
ically and brittlely, so we characterize them with two elastic constants, related to the fracture toughness 𝐾𝐼𝐶 by
Young’s modulus 𝐸 and Poisson’s ratio 𝜈, along with fracture toughness 2
𝐾Ic . The aggregates in this work are considered inert and nonreactive, 𝐾𝐼𝐶
𝐺0 = (13)
exhibiting no changes to their volume or mechanical properties over 𝐸∗
time. The existence of an ITZ surrounding the aggregates with weaker where 𝐸 ∗ = 𝐸∕(1 − 𝜈 2 ) for plane strain and 𝐸 ∗ for plane stress [46].
properties [14] necessitates independent treatment. Since neither plane strain or plane stress are representative we take
We cannot afford to resolve the ITZ with its own region at the the average. A summary of the computational parameters, including the
discretization level used here, given that the general size of an ITZ critical stretch, damping parameter, and horizon is given in Table 4.
is 50 μm, about three orders of magnitude smaller than the length
scale of the concrete and aggregates simulated in this work. There- 2.3.3. Failure metrics
fore, it treated as an interface and it is incorporated into the model In compression, the stress–strain response of each sample is ana-
through the properties assigned to the aggregate–mortar bonds that lyzed for two strength measurements: the effective yield strength and
cross the interface. Peridynamics is well suited to handle materials the ultimate strength. We use the descriptor ‘‘effective yield strength’’
with thin interfaces, like concrete, due to its incorporation of interfaces to define the point where the stress deviates from linear elastic behavior
through the definition of these bonds. The model parameters are given by ±5%, marking the departure from linear elastic behavior. Linear

4
C.E. Torrence et al.
Fig. 2. Stress–strain curves of 100 cubic mesostructures subjected to uniaxial tension.
Inset graph shows the identified tensile strength point in each simulation.
elastic behavior is defined as the relationship between the stress and
strain being linear, with the ratio between the two being equal to the
Young’s modulus. The ultimate strength is defined as the maximum
stress endured by the sample, or put simply, the peak in the stress–
strain curve. In tension, an appreciable deviation from elastic behavior
before failure is not seen, thus only the ultimate strength is reported.
3. Results
In this study 100 representative virtual concrete cubes were gener-
ated for simulation in both uniaxial tension and compression. A large
sample size was chosen, as random particulate composite materials,
such as concrete, will exhibit some intrinsic variation in their properties
due to the spatial arrangement of the material especially for smaller
sample sizes.
3.1. Tension
The variation in response curves of all the samples in tension can
be seen in Fig. 2, where the upper and lower bounds of the stress strain
curve are represented and the ultimate strength values can be seen in
the inset graph. The computational time to complete a single tension
simulation averaged between 10 and 14 h, running in parallel across
32 processors. The evolution of damage in a single tension simulation
is shown in Fig. 3, where a failure surface can be seen to form from the
first initial crack developing on an edge and spreading into a fracture
surface that grows across the width of the cube. Looking at the fracture
pattern in relation to the concrete mesostructure in Fig. 4, it can be
seen that the crack front weaves around the borders of the aggregates
and forms a roughly planar fracture surface normal to the loading
direction. This behavior is due to the weaker ITZ at the aggregate–
mortar boundary that preferentially breaks under an applied load. This
fracture pattern and behavior matches that seen in laboratory tensile
concrete failure [19].
3.2. Compression
Next, compression simulations were performed with the same 100
samples. The compression simulations model a longer period of time
than the tension simulations due to the higher stress at failure in
compression versus tension. This results in a higher computational
expense to run them. A single simulation averaged 36–42 h, running
5
Construction and Building Materials 336 (2022) 126875
in parallel across 144 processors. The results are displayed in Fig. 5
where the stress–strain bounds are shown and the distribution of ulti-
mate compressive strength values are given in the inset graph. Fig. 6
shows the evolution of damage, where the damage can be seen to
start around the edges of the cube and spread inwards, forming an
hourglass shape. In laboratory tests, this hourglass geometry occurs
in uniaxial compressive strength tests, as it is commonly observed
that the sides of the concrete sample break off during testing [19].
To visualize the relationship between the damage patterns and the
concrete mesostructure, Fig. 7 shows the aggregates overlaid on the
damaged nodes. From Fig. 7, we can see a similar trend to Fig. 4,
where the damage propagates around the aggregates, moving primarily
through the ITZ and linking up through the mortar region.
3.3. Fracture evolution in compression
As mentioned, the ITZ is represented as an interface by the bonds
connecting the aggregate nodes to mortar nodes. Hence, there are
three types of bonds within the virtual concrete sample: the ITZ bonds,
aggregate–aggregate bonds, and mortar–mortar bonds. Fig. 8(a) shows
the cumulative fraction of broken bonds in a single compression sim-
ulation as a function of strain and Fig. 8(b) shows the rate of increase
in (b). A sharp increase in damage can be seen in Fig. 8(a) around
the effective yield point, before which damage is negligible. The frac-
tion of bonds broken is consistently highest in the ITZ throughout
the simulation which is consistent with weaker properties of the ITZ.
Throughout Fig. 8a, it can also be observed that the mortar damage
trails closely behind the ITZ damage as fractures initiated at the ITZ
surrounding aggregates link through the intervening mortar. At a strain
of approximately 0.6% in Fig. 8b the mortar damage rate overtakes
the ITZ damage rate. Fig. 6 visualizes the ratios of damage shown in
Fig. 8, as it is seen that the damage begins in the ITZ and spreads into
the mortar, as seen in Fig. 7 at a substantial level of damage. This
pattern of damage forms damage ‘‘halos’’ around the aggregates, visible
in Fig. 7, where the halos can be seen in the blue borders around the
aggregates’ surfaces that spread into the mortar matrix. At the ultimate
compressive stress, the rate of damage in the aggregate overtakes the
mortar and ITZ. This is due to the high amount of damage present in the
mesostructure at the peak where the damage levels are so significant
that the damage begins to spread further into the aggregates.
Table 5 gives the initial number of bonds alongside the proportion
that are broken at the effective yield strength and ultimate strength
points. The data shows that the ITZ bonds break at a higher proportion
than both the aggregate and mortar bonds throughout the simulation.
Notably, the proportion of broken ITZ bonds is nearly 3x that of the
mortar bonds at the effective yield point. At the peak stress, the mortar
bonds have broken in proportion to their concentration, while the
ITZ bonds broke at a rate 2.8x more often. On the other hand, the
aggregate bonds broke at a lower rate, at 0.4x their concentration.
Therefore this data reinforces that the damage begins in the ITZ and
is quickly followed by subsequent mortar damage. This is in line with
the observations in Fig. 7 where damage halos around the aggregates,
extending into the mortar but not into are observed.
3.4. Comparison with experiments
From both the tension and compression results, the effective Young’s
modulus and ultimate strength were analyzed and compared to pub-
lished experimental data. The average elastic modulus measured in
compression was 37.83 GPa, when measured in tension the average
was 37.86 GPa. These values align well with the expected value of 38
GPa, calculated from the weighted average of the component moduli
via a mixture rule:
𝐸 = 𝜙 𝐸aggregate + (1 − 𝜙)𝐸mortar (14)
C.E. Torrence et al. Construction and Building Materials 336 (2022) 126875

Fig. 3. Fracture evolution in tension simulation, where the crack initiates on an edge, shown in (a), and spreads through the cube normal to the loading direction.

Table 5
Data on the initial number of aggregate–aggregate, mortar–mortar, and aggregate–mortar (ITZ) bonds and the number broken
at the effective yield strength and ultimate strength points.
Aggregate Mortar ITZ
Initial number of bonds [106 ] 6.6 13.0 5.4
Percentage of initial bonds 27% 55% 22%
Number of broken bonds at the effective yield point [106 ] 0.02 0.5 0.6
Percentage of bonds broken at the effective yield point 0.3% 4% 11%
Number of broken bonds at ultimate strength [106 ] 0.81 7.2 3.3
Percentage of broken bonds at ultimate strength 12% 55% 61%

Fig. 4. The fracture pattern in a tension simulation at strain = 0.000156, where the Fig. 5. Stress–strain curves of 100 cubic mesostructures subjected to uniaxial com-
aggregates and rigid platens are shown in black and the mortar is shown in gray. The pression. Inset graph shows the identified ultimate compressive strength point in each
fracture pattern can be seen to form a path around the aggregates. simulation.

6
C.E. Torrence et al.
Fig. 6. Fracture evolution in compression simulation. A uniaxial compression is applied to the top and bottom faces. Only the damaged nodes are shown in a slice of the cube
for clarity.
Fig. 7. Visualization of the damage in a compression simulation, showing the spatial relationship between the damaged regions and the aggregates. The damage can be seen to
form around the aggregates, with the damage extending into the mortar region.
where 𝜙 is the (coarse) aggregate volume fraction, and 𝐸aggregate and
𝐸mortar are from Table 3. It should be noted that the mixture rule
does not account for the ITZ properties, which are investigated and
shown to have influence in Section 3.5. The average ultimate strength
of the model systems is 29.37 MPa in compression and 4.24 MPa in
tension, values which align well with experimental results [51,52].
Additionally, the tensile strength is approximately 14% of the com-
pressive strength, matching a rule-of-thumb that the tensile strength
is generally 10%–15% of the compressive strength [53]. The compres-
sion simulations were also analyzed for their effective yield strength,
marking the point at which the stress response deviates from an elastic
response by > 5%. Average values of the Young’s modulus, effective
yield strength, and ultimate strength are summarized in Table 6, where
good agreement with published experimental values is seen.
7
Construction and Building Materials 336 (2022) 126875
3.5. Uncertainty of interface properties
We use correlation analysis to connect the model parameters to the
features of the observable behavior. The ITZ parameters used thus far
in this work were taken from Li and Guo [14]. However, given the
uncertainty of published ITZ material parameters, a sensitivity study
was performed to determine the impact the ITZ parameters have on
the concrete mechanical properties. Latin hypercube sampling [54]
was used to generate a set of 16 𝐸 and 𝐾IC ITZ parameter pairs over
the range of 30%–100% of the respective mortar values. Six replica
simulations were performed for each parameter set to average over the
aggregate configurations, which resulted in 96 total simulations. The
relationship between the ITZ parameters and the effective Young’s mod-
ulus of the concrete is seen in Fig. 9, where a nearly perfect correlation
C.E. Torrence et al.
Fig. 8. Compressive response history. In (a) the relationship between strain and the cumulative fraction of broken bonds is shown in relation to the stress–strain curve. Vertical
lines mark the strain at the effective yield stress, corresponding to Fig. 7b, and the ultimate compressive stress. Here it can be seen that the damage is preferentially in the ITZ
region. In (b) the derivative of the damage curves in (a) are shown to illustrate the rate of increase in the number of damaged nodes as a function of strain, normalized by
respective volume fraction is shown.
Table 6
Average Young’s modulus and strength values for 100 compression and 100 tension simulations ± one standard deviation.
Young’s modulus
Compression 37.83 ± 0.20 GPa
Tension 37.86 ± 0.16 GPa
is seen to the ITZ modulus (𝑅2 = 0.99). The ITZ fracture toughness plays
no role in the overall concrete modulus, showing an 𝑅2 correlation of
0.01, which is intuitive given that the Young’s modulus is measured in
the elastic region of the stress–strain curve prior to bond breakage. In
Fig. 10, it can be seen that the opposite impact is true in regards to
the effective yield strength. The effective yield strength is effectively
unrelated to the ITZ modulus (𝑅2 = 0.02), but highly correlated to the
ITZ fracture toughness (𝑅2 = 0.93). This demonstrates that the effective
yield strength, where the material leaves the purely elastic regime and
irreversible deformation begins, is largely influenced by the resistance
to fracture in the ITZ region. The third measured value, the ultimate
compressive strength, is shown in Fig. 11. In Fig. 11(a), a moderate
correlation can be seen between the ultimate compressive strength and
the ITZ modulus, exhibiting a moderate 𝑅2 value of 0.63. On the other
hand, Fig. 11(b) shows no significant correlation with the ITZ toughness
due to an 𝑅2 of 0.01. This result is likely due to the fact that damage
and fracture of the mortar and aggregates is playing a significant and
potentially dominant role post-yield through maximum sustained load.
This decreases the influence of the ITZ’s role as damage propagates
throughout the material, since the weak ITZ interfaces break first.
The sensitivity of the concrete mechanical properties to the ITZ
properties can be quantified by the slope of a linear fit to the corre-
lation data. Sensitivity values can help inform design parameters, as
it quantifies the expected change in the mechanical properties when
changing the ITZ parameters, and give uncertainty estimates of the
overall properties given uncertainty in the ITZ properties. These values
are reported in Table 7. This data can be used to draw conclusions
about the resulting change to the overall properties when the param-
eters of the ITZ are changed. The reported sensitivities are the basis
of a linear model that can used to interpret the results. For example,
if the ITZ’s elastic modulus is increased by 10%, the overall concrete
elastic modulus is predicted to increase about 1.94 GPa. Clearly the
effective yield point of concrete, a critical design factor, is shown to
be sensitive to the ITZ fracture toughness. This information can be
used to inform concrete mixture design, for example, the addition of
SCMs has been shown to increase the strength of the ITZ [24]. Also, as
Construction and Building Materials 336 (2022) 126875
Effective yield strength Ultimate strength
16.34 ± 0.24 MPa 29.37 ± 0.75 MPa
N/A 4.24 ± 0.15 MPa
the ITZ degrades in concrete infrastructure these sensitivities provide a
means of estimating overall loss of strength. Lastly, this sensitivity data
provides a foundation for inferring ITZ parameters in future studies.
4. Conclusion
In this work, realistic 3D concrete realizations were generated and
used to simulate uniaxial mechanical testing. State-based peridynam-
ics was utilized for the first time to model 3D fracture in realistic
virtual concrete samples. An ensemble of 100 mesostructures was
used to obtain a range of tensile and compressive strengths. The sim-
ulated Young’s modulus, tensile strength, and ultimate strength all
aligned well with experimental values for both tension and compres-
sion. Furthermore, the damage patterns seen in the simulations match
observed damage in experimental samples in both tension and compres-
sion, showing that this computational approach accurately represents
concrete behavior.
An ITZ parameter study was conducted to determine the influence
of the ITZ mechanical properties on the overall concrete behavior under
compressive loading. As expected, the effective Young’s modulus of
the concrete was strongly related to the ITZ elastic modulus. Also
the effective yield strength was highly correlated to the ITZ fracture
toughness. This is due to the onset of damage at the effective yield
point, marking the transition from purely elastic strain to elastic–plastic
strain, is largely in the weak ITZ region. The ultimate compressive
strength was moderately correlated to the ITZ modulus, due to the
increased damage and fracture through the mortar and, to a degree,
in the aggregates.
A sensitivity analysis was performed to quantify the impact of the
ITZ modulus and fracture toughness on the overall mechanical behavior
of the concrete. Concrete admixtures such as fly ash and silica fume
add strength to concrete through several mechanisms, one of which
is strengthening the ITZ. This work singles out the influence of the
ITZ strength and stiffness, showcasing the influence of the ITZ alone,
uncoupled from the other strengthening mechanisms associated with
admixtures. The strong impact of the ITZ on the effective modulus
8
C.E. Torrence et al. Construction and Building Materials 336 (2022) 126875

Fig. 9. Correlations between the ITZ properties, taken as a percentage of the mortar properties, and the concrete’s effective Young’s modulus.

Fig. 10. Correlations between the ITZ properties, taken as a percentage of the mortar properties, and the effective yield strength.

Fig. 11. Correlations between the ITZ properties, taken as a percentage of the mortar properties, and the ultimate compressive strength.

and effective yield strength of concrete in compression indicate that overall results. As such, the mechanical properties of the ITZ should
the accuracy of the ITZ properties will be strongly reflected in the be precisely quantified to represent the concrete being studied and this

9
C.E. Torrence et al.
Table 7
Sensitivity values quantifying the influence of ITZ modulus and fracture toughness on the mechanical
properties of concrete in compression, defined as the slope of the linear fit to the data in Fig. 9 - Fig. 11.
The ITZ fracture toughness had no correlation (R2 = 0.01) on the effective Young’s modulus, thus the value
is listed as N/A.
Effective Young’s modulus
Effective yield strength
Ultimate compressive strength
work provides insight for the inference of ITZ parameters. Furthermore,
the sensitivities quantifying the impact of the ITZ modulus and fracture
toughness on the resulting mechanical behavior provide insight into
how the ITZ alone influences concrete performance and how uncertain-
ties in ITZ properties magnify uncertainties in overall properties and
behavior.
In this study the resolution, time steps, and resulting computa-
tional expense needed to model brittle fracture were limiting factors,
future work will inevitably overcome these limits. Future work will
also include incorporating time-dependent properties, such as creep,
chemical degradation, and aging effects, as well as modeling thinner
ITZ regions through a change in the effective ITZ properties. Follow-on
studies will also include incorporating time-dependent properties, such
as creep, chemical degradation, and aging effects. Shrinkage-induced
microcracks could also be modeled through the diminished mechanical
properties of the ITZ (compared to the mortar), such that the dimin-
ished ITZ properties represent the average of pristine and cracked ITZ
regions. Additionally, this work could be applied to other composite
materials with poorly characterized interfaces, as peridynamics is a
method well-suited for studying the influence of interfacial properties
and failure.
CRediT authorship contribution statement
C.E. Torrence: Data curation, Formal analysis, Investigation,
Methodology, Writing – original draft, Writing – review &
editing. J.E. Trageser: Formal analysis, Methodology, Software,
Writing – review & editing. R.E. Jones: Conceptualization, Formal
analysis, Supervision, Writing – original draft, Writing – review &
editing. J.M. Rimsza: Conceptualization, Formal analysis, Funding
acquisition, Project administration, Writing – review & editing.
Declaration of competing interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Acknowledgments
This work was supported by the Laboratory Directed Research and
Development program at Sandia National Laboratories, United States
(project 213007). Sandia National Laboratories is a multimission labo-
ratory managed and operated by National Technology and Engineering
Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell In-
ternational, Inc., for the U.S. Department of Energy’s National Nuclear
Security Administration under contract DE-NA0003525. The views ex-
pressed in the article do not necessarily represent the views of the U.S.
Department of Energy or the United States Government.
The authors also acknowledge Edward J. Garboczi of the National
Institute of Standards and Technology (NIST) for his work character-
izing the shape of the coarse aggregates used in this work and Joshua
Hogancamp at Sandia National Laboratories for insightful discussions.
Construction and Building Materials 336 (2022) 126875
ITZ Modulus ITZ fracture toughness
19.2 GPa N/A
0.92 MPa 6.8 MPa
6.7 MPa 1.6 MPa
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