Non-Coherent Interfaces in Diffuse Interface Models: Article

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Non-coherent interfaces in diffuse interface models
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DOI: 10.1080/14786430903334324
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Benoît Appolaire a; Elisabeth Aeby-Gautier a; Julien Da Costa Teixeira a; Moukrane Dehmas a; Sabine
Denis a
a
LSG2M, Ecole des Mines, Parc de Saurupt, 54042 Nancy Cedex, France
Online publication date: 15 January 2010
To cite this Article Appolaire, Benoît, Aeby-Gautier, Elisabeth, Teixeira, Julien Da Costa, Dehmas, Moukrane and Denis,
Sabine(2010) 'Non-coherent interfaces in diffuse interface models', Philosophical Magazine, 90: 1, 461 — 483
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Philosophical Magazine
Vol. 90, Nos. 1–4, 7–28 January 2010, 461–483

Benoı̂t Appolaire*, Elisabeth Aeby-Gautier, Julien Da Costa Teixeira,
Moukrane Dehmas and Sabine Denis
LSG2M, Ecole des Mines, Parc de Saurupt, 54042 Nancy Cedex, France
(Received 10 December 2008; final version received 8 September 2009)
We propose a description of incoherent and semi-coherent interfaces within

the framework of diffuse interface modelling: accounting for the discon-
tinuity of tangential displacements is an issue addressed by introducing a
Downloaded By: [Appolaire, Benoit] At: 21:25 1 February 2010
new field, called the incoherency field, located in the diffuse interface and
able to release the shear stresses tangential to the interface. After having
demonstrated the ability of the model to recover trends obtained by sharp
interface models of sliding interfaces, the process of loss of coherency is
investigated by assuming a local process which would result from the
competition between the shear stress release at the interface and the
interfacial energy increase.
Keywords: incoherent interface; diffuse interface; microstructure; numer-
ical modelling
1. Introduction
A longstanding issue in materials science is the change in the nature of the interface
between growing precipitates and their mother phase in the solid state. This
phenomenon can have a large impact on their evolution kinetics (e.g. [1]) as well as
on their resulting morphology [2]. For coherent interfaces where a perfect matching of
the lattices holds, the role of the elastic distortions involved by a misfit between the
lattice parameters may control the process [3]. On the other hand, at high temperature,
the interfaces are more likely incoherent, i.e. full of defects releasing the misfit elastic
distortions. Even at high temperatures, it is stated that a new phase nucleates with a
particular orientation relationship with the mother phase, which allows the interface
to be coherent. The selection results from the minimisation of the elastic energy and of
the interfacial energy [4]. Nonetheless, at the end of the transformations, the new phase
often shows no particular shape corresponding to the orientation relationship, such as,
e.g. allotriomorph precipitates in many alloys [5]. The mechanism which drives the
interface from a coherent state to an incoherent state during growth is believed to
involve the nucleation/incorporation of defects such as dislocations, or disclinations
[6–12]. This mechanism is difficult to describe because it results from an interplay
between the atomic scale and the microstructure scale through the long-range
elastic field.
*Corresponding author. Email: benoit.appolaire@mines.inpl-nancy.fr
ISSN 1478–6435 print/ISSN 1478–6443 online

ß 2010 Taylor & Francis
DOI: 10.1080/14786430903334324
http://www.informaworld.com
462 B. Appolaire et al.
These last 10 years have seen a tremendous amount of work on the diffuse
interface approach (phase field models) for moving boundary problems (e.g. [13]).
One of the main advantages of this approach is that the moving interface need not be
numerically tracked. A second advantage is that many phenomena can easily be
incorporated in a thermodynamically consistent manner. Hence, this approach has
been largely developed and used for coherent solid phase transformations (e.g. [14]).
In that context, we present a diffuse interface model which describes the local
relaxation of the stress at the interface between two misfitting phases, whatever the
nature of the defects. It is aimed at being coupled to a phase field model, so as to
predict the evolution of complex morphologies arising from the interplay between
chemical and elastic driving forces, such as Widmanstätten structures, where the
nature of the interface is likely to play the most dominant role. This study is focussed
on the relaxation of the shear stress at a fixed interface.
The first section is devoted to the description of the model. In the second section,
comparisons are undertaken between coherent and non-coherent interfaces in
different configurations and for different precipitate shapes. Finally, a naive picture
of the loss of coherency as a purely local process is investigated in the last section.
2. Formulation
In sharp interface models, the difference between coherent and incoherent interfaces
can be stated as follows [15,16]: for the coherent case (i) there is continuity of the
tractions across the interface, i.e.
½r:n ¼ 0; ð1Þ
where r is the Cauchy stress tensor, n is the normal to the interface, and
[] ¼ (out) (in) denotes the jump of between the two phases across the
interface; (ii) there is continuity of the displacements u, i.e.
½u ¼ 0: ð2Þ
For the incoherent case, the tractions are still continuous across the interface but
they have no tangential components, i.e.
r:n ðr:n nÞn ¼ 0 ð3Þ
and only the normal component of the displacements need be continuous across the
interface, i.e. there can be a jump in the tangential components
½u:n ¼ 0: ð4Þ
For the intermediate, semi-coherent case, the last prescriptions are supplied with
relations on the tangential components, which constrain the sliding along the
interface and sustain a part of the shear transmitted across the interface.
One way to handle the transition from a coherent to an incoherent interface
would be to describe the process at the atomic scale, using, for example, the phase
field crystal model [17]. But the drawback is that the smaller scale has to be resolved.
Another strategy that we propose is (i) to use the standard phase field for locating
Philosophical Magazine 463
the interface between the coexisting phases (the interface lies where r 1/ with
the interface thickness); (ii) to introduce a new continuous field termed the
incoherency field, varying when the nature of the interface is changing, which is a
kind of coarse-grained variable of the defect content of the interface. If in this
approach, the details of the interface structure are lost, it should allow us to handle
larger scale computations as easily as standard phase field models (i.e. O(102 mm)).
We set arbitrarily ¼ 0 for a coherent interface and ¼ 1 for a fully incoherent
one, i.e. totally releasing the local tangential shear stress (in that case, the interface
has been qualified as ‘greased’ by [18]). Because coherency/incoherency conditions
are interfacial conditions, the incoherency field is confined within the diffuse
interface and tends to a 1D (2D) field in 2D (3D) as the interface width tends
to zero.
The main idea is to cancel out the shear component of the stress rs in the
interface, where (r, s) is the local orthogonal frame of the interface. For that purpose,
we express the stress thanks to an effective elastic modulus fourth-order tensor Ceff in
the following way:
r ¼ Ceff ð, Þ : ðe e Þ; ð5Þ
where " is the total strain tensor, and " is the eigenstrain associated with the change
in crystalline structure with respect to a reference structure. The effective elastic
modulus tensor is
Ceff ¼ CðÞ ð, Þ; ð6Þ
where C() is the conventional elastic modulus tensor described by the following
arbitrary interpolation within the interface between the precipitate and the matrix,
indicated respectively by subscripts p and m:
CðÞ ¼ hðÞ Cp þ ½1 hðÞ Cm ð7Þ
with h() an interpolating polynomial fulfilling at least h(0) ¼ 0 and h(1) ¼ 1. In the
present study, we have chosen the fifth-order polynomial h() ¼ 3(10 15 þ 62),
commonly used in phase field models for interpolating properties within the diffuse
interface.
For isotropic elastic materials, the elastic modulus tensor C() is only a function
of the Lamé coefficients () and m(). In the local orthogonal frame of the interface,
(, ) is simply: mnpq(, ) / m() for m ¼ n ¼ p ¼ q and null otherwise. In an
arbitrary Cartesian frame (ex, ey), (, ) can be expressed as a square matrix
following the Voigt notation:
¼ 2 f ðÞ L ðÞM ð8Þ
where
0 1
2a2 2a2 ab
B C
M ¼ @ 2a2 2a2 ab A
ab ab b2
with a ¼ nxny, b ¼ n2x n2y . The components nx and ny of the vector n normal to the
interface can be deduced from the phase field:
r
nx ¼ ex
jrj
r
ny ¼ ey :
jrj
The matrix M can easily be extended to 3D.
In Equation (8), f () is a monotonically increasing function of , satisfying
f (0) ¼ 0 and f (1) ¼ 1, which can be related to the ‘efficiency’ for losing coherency.
Indeed, as will be seen below, the initiation of the process is very dependent on
d f (0). In the same equation, L() locates the incoherency field in the interface.
In the simple case of two isotropic materials, releasing the shear stress tangential
to the interface amounts to decomposing the interfacial total shear strain component
"rs into three contributions. Under the small-strain assumption:
"rs ¼ "ers þ "rs ðÞ þ "

rs ðÞ; ð9Þ
where "ers is the elastic shear strain component, and "rs ðÞ is the shear component of
the stress-free strain e() interpolated between the precipitate and the matrix
similarly to C():
e ðÞ ¼ hðÞ ep þ ½1 hðÞ em ;
where "rs is the shear strain induced by the defects allowing for sliding in the
interface. It follows from Equation (8) that

"
rs ¼ f ðÞ "rs "rs : ð10Þ
As a consequence, the elastic strain becomes
"ers ¼ ½1 f ðÞð"rs "rs Þ ð11Þ
and decreases when increases, and vanishes when tends to 1.
In the more general case of two anisotropic materials, the previous decompo-
sition concerns all the components of the strain in the interface, and working with an
effective elastic modulus tensor or adding an extra eigenstrain are equivalent. Indeed,
setting

rs ¼ Crspq rspq "pq "pq ¼ Crspq "pq "pq "
pq ; ð12Þ
leads us to generalise Equation (11):
e ¼ C1 : : ðe e Þ; ð13Þ
where C1 is the compliance fourth-order tensor. As shown above, for isotropic
materials C1: reduces to f ()I, with I the fourth-order unit tensor. Then, using
either one representation or the other will not change the transition from coherency
to incoherency as described by the present model. Recognising this equivalence
makes our model a cousin of the phase field model for dislocations proposed by
Rodney et al. [19]. Our incoherency field is similar to the dislocation field in [19],
but with a continuously varying Burgers vector, as Somigliana dislocations
generalise Volterra dislocations.
Moreover, our incoherency field is also very similar to the parameter in Jesser
[10], which is proportional to the difference j 0 j between the misfit and shear
associated with the so-called misfit dislocations. For a planar interface, can easily
be related to the Burgers vector b of parallel misfit dislocations in the following way:
"rs b/S, where S is the spacing between these dislocations [22]. It can be noted that a
similar parameter has been used in [23,24] dealing with the non-coherent interfaces in
thin films by the calculus of variations.
Finally, a more general formulation could even be considered by introducing the
modification of the elastic constant as well as an additional eigenstrain e. This
would need an extra relationship to cancel out the shear at the interface. Hence, the
minimal choice is to work with only one degree of freedom, as done in our study.
However, adding extra degrees of freedom can be very useful when trying to achieve
better control of the diffuse interface models (e.g. [20,21]).

Neglecting the chemical contribution, the total free energy of the system is split
into two parts:
Z
F ¼ dx½E el ð, Þ þ E int ð, Þ; ð14Þ
where the elastic energy density is

1 1
E el ð, Þ ¼ r : ee ¼ ½e e ðÞ : Ceff ð, Þ : ½e e ðÞ: ð15Þ
2 2
The interfacial energy density E int is proportional to the interfacial energy of sharp
interface models, and increases when changing from coherent to incoherent:
E int ð, Þ ¼ ½ 0 þ gðÞD Lint ðÞ; ð16Þ
where 0 is the energy of a coherent interface and D ¼ 1 0 with 1 the energy of
an incoherent interface. The localisation function Lint() scales as the inverse of the
interface thickness , and g() is an increasing function of (neglecting any cusps in
the energy curve which can be observed for some particular semi-coherent states [25])
such as g(0) ¼ 0 and g(1) ¼ 1.
It is worth noting that, as for all diffuse interface models, the choice of the
different functions depending on the phase field is most often a matter of
convenience. Indeed, as discussed in [26], diffuse interface models can be considered
from two different viewpoints: (i) Either the diffuse interface is seen as firmly
physically grounded. In that case, the best way to build a model is to derive the
governing equations from the coarse-graining of an atomic scale description, as in
[27]. (ii) Or the ultimate goal of the model is to recover the known sharp interface
conditions. Interpolations with respect to are considered as degrees of freedom
rather than derived from sound (atomistic) physical reasons. This strategy is the first
reasonable step when incorporating new phenomena for which an available sharp
interface description gives good predictions. We have adopted the second viewpoint
to propose functions for Lint() and L(), which respect the relevant scaling with the
interface thickness ensuring that F remains bounded as ! 0. Different functions

will be investigated in the following sections, so as to recover the sharp interface
conditions (1)–(4). Moreover, it will be shown that the detail of these functions does
not change the process of loss of coherency provided that the sharp interface
conditions are correctly reproduced.
The evolution equations are obtained from the free energy functional assuming
gradient flow processes for and and a quasi-static mechanical equilibrium:
F

@t ¼ ð17Þ

F

@t ¼ ð18Þ

F
0¼ ; ð19Þ
ee
where
and
are time-scales associated with the relaxation processes, and where
indicates variational derivatives.
A fixed interface has been considered in this study at a first step, assuming that

. Hence, only Equations (18) and (19) are solved. Equation (18) reads
explicitly:
1

@t ¼ @ ðr : ee Þ D d g Lint ðÞ; ð20Þ
2
where the release of the interfacial elastic shear energy (the first term on the right-
hand side) is a driving force, and the increase of the interfacial energy (second term) is
a barrier. This is very similar to the Griffith model for brittle fracture [28] where the
energy release rate G is the analogue of our driving force. The critical shear stress t
necessary to initiate the loss of coherency process is easily obtained from the previous
equation by balancing the driving force and the barrier due to the interfacial energy.
Indeed, in the local frame (r, s) of the interface, the only terms of the elastic energy
density which depend on are the shear components of the stress and strain, i.e.
1
@ ðr : ee Þ ¼ 2d fL ðÞ ð"ers Þ2
2
1
¼ d f L ðÞ ð rs Þ2 : ð21Þ
2
Hence,
rffiffiffiffiffiffiffiffiffiffiffiffiffi
D ð22Þ
c ¼ 2

pffiffiffiffiffiffiffi
¼ AB; ð23Þ
where A ¼ Lint()/L() is of the order of unity, and B() ¼ dg/d f. The square root
term in Equation (22) does not depend on any particular function f or g. It is just
dependent on the material properties. Taking the material properties used in the
calculations (Table 1), a typical order of magnitude for this term in metals is between
5 and 10 GPa, close to the theoretical shear strength m/5 [29]. Hence, for tangential
stresses of the order of 500 MPa (which is encountered for eigenstrains of a few
percent, neglecting plasticity), the parameter must be lower than 0.1 for the model
to predict a spontaneous loss of coherency, initiated only by the interfacial shear
stress release. As will be shown below, this parameter plays a major role in the whole
dynamics of the loss of coherency in the present model.
The Navier equations for the components of the displacement field are obtained
by combining the constitutive law (5), the mechanical equilibrium equation (19) and
the definition of strains with respect to displacements. These equations have been
discretised by a finite volume method with a second-order scheme in space following
the efficient procedure of Jasak and Weller [30], and solved in a segregated manner
with a convergence criterion of 104. A conjugate gradient method with incomplete
Cholesky preconditioning has been used for solving the linear system resulting from
the discretisation. In Equation (20), time has been discretised with a simple
first-order explicit Euler scheme. All the calculations have been performed either on
500 500 or 1000 1000 regular grids and with an interface thickness of 10
meshes, corresponding respectively to 1 and 0.5 nm for 50 50 nm2 systems.
Moreover, the boundaries have been considered as stress free.
3. Results
3.1. Fixed nature of the interface
3.1.1. Planar interface
In order to check that the release of the shear stress is correctly described by the
diffuse interface model, calculations have been performed on a square composed of
two layers, free of external tractions. The bilayer is described by imposing the phase
field as (x, y) ¼ 1/2(1 tanh[(2x w)/]) with w the width of the bilayer and the
interface thickness, and by imposing the eigenstrain as "ij ðÞ ¼ hðÞ "0 ij where
"0 ¼ 5 103 is the isotropic misfit strain in the layer corresponding to ¼ 1 (i.e. for
x5w/2). The nature of the interface has been set to different values of , ranging
from 0 to 1, and with a linear efficiency function f () ¼ . Different localisation
functions have been used to cancel out the shear part of the stress tensor only in the
interface:
L ðÞ ¼ ð; Þ ð24Þ
~
L ðÞ ¼ ð; , Þ ð25Þ
L ðÞ ¼ 4 2 ð1 Þ2 ; ð26Þ
Table 1. Data used in all the calculations.
m (GPa) p (GPa) mm (GPa) mp (GPa) (nm) grid
114 114 77 77 1 500 500

0.5 1000 1000
where (; ) is the rectangular function defined between ¼ and ¼ 1 as

0 if j2 1j 4 1
ð; Þ ¼ ð27Þ
1 if j2 1j 1 ;
~
and ð; , Þ is a regularisation of this rectangular function with a smoothing
scale , i.e.
8
>
> 0 if j2 1j 4 1 2 þ
<
~ ½1 sinð ð Þ=Þ=2 if j j =2
ð; , Þ ¼ ð28Þ
>
> ½1 þ sinð ð Þ=Þ=2 if j 1 þ j =2
:
1 if j2 1j 5 1 2 :
The smoother functions L() are more suitable for asymptotic studies of the
coupling between and , but they may be less effective to release the shear stress, as
we have shown in simple cases. This is why the major part of the calculations have
been performed with the rectangular function (27).
For ¼ 0, the classical result of a bent coherent bilayer material is recovered with
a radius of curvature / 2, although the prefactor of this relation is different from
the analytical solution using beam theory [31], because the length of the bilayer is not
much greater than its thickness. The profile of the vertical displacements uy is
continuous across the interface as expected for a coherent interface (Figure 1a). This
continuity leads to strong stresses at the interface as shown in Figure 1b for the yy
component.
For intermediate values of between 0 and 1, i.e. for semi-coherent interfaces, the
elastic energy of the bilayer is partly relaxed as shown in Figure 2. The drop in elastic
energy becomes significant for 40.9. This particular evolution confining the sliding
efficiency to values of near unity can be attributed to the specific choice f () ¼ .
In Figure 1a, a jump of uy can be observed to build up when ¼ 0.96, contrasting
with the coherent case. The magnitude of the slip can be deduced from the jump
across the interface [uy] uy() uy(1 ). As shown in Figure 1b, relaxation of the
(a) (b)
Figure 1. Profiles of (a) uy at y ¼ 50 nm and of (b) yy at y ¼ 25 nm across the bilayer for

different values of (insets show the corresponding fields in the coherent case as well as the
lines along which the profiles are plotted).
shear stress goes with a decrease of stresses at the interface with respect to the
coherent case.
For ¼ 1, as expected, the incoherent interface allows complete sliding between
both layers resulting in complete elastic energy relaxation (Figure 2). In Figure 1b,
the profile of yy is now flat. A sharp variation of uy between 0 in the right layer and
"yy ð y y0 Þ (y0 ¼ 25 nm is the vertical position of the symmetry axis of the system) in
the misfitted left layer can be observed across the interface (Figures 1a and 3).
Then we have investigated the influence of the localisation function L()
(Equations (24)–(26)) on the relaxation; indeed, smooth functions are more suitable
for the coupling with a mobile interface (varying ). The derivation with respect to
is much easier and they avoid introducing delta functions which must anyway be
regularised during the course of the discretisation step. Moreover, using smooth
functions simplifies the asymptotic analysis of the model.
In RTable 2, R we have reported the total elastic energy density of the bilayer
Wel ¼ E el dx/ dx with respect to different functions L: whatever the function the
order of magnitude is very much lower than the energy density in the coherent case
(0.11 J/cm3). At first glance, any of the proposed functions would be suitable.
However, significant differences between the functions appear clearly in Figure 3,
where the profiles of the vertical displacement uy are plotted along a horizontal line
across the interface. The most efficient L for relaxing the elastic energy are
associated with the largest jump of uy. For the particular efficiency function f () ¼ ,
the larger the range of covered by values of close to unity, the more efficient the
relaxation. In that configuration, the rectangular function (; ¼ 0.05) defined in
the range 2 [0.05; 0.95] is the most efficient. Most surprising is the jump with
~
ð; ¼ 0:05, ¼ 0:2Þ sharper than with (; ¼ 0.05); despite a smaller range of
where is close to unity, the jump of uy is very close to that obtained with the
rectangular function (; ¼ 0.05). Consequently, using ð; ~ , Þ seems to be a
promising way for coupling the incoherency field with a phase field model provided
Figure 2. Total elastic energy density vs. in the case of a bilayer system free of external
stresses.
Figure 3. Influence of the localisation function L() on the profile of uy at y ¼ 50 nm (inset

shows the field uy corresponding to 2(1 )2).
Table 2. Influence of the localisation function L() on the relaxation of the total elastic
energy density Wel of a bilayer.
L() (; ) ~
ð; , Þ ~
ð; , Þ ~
ð; , Þ ~
ð; , Þ 42(1 )2
0.05 0.1 0.1 0.1 0.1 –
– 0.1 0.2 0.3 0.4 –
Wel (J/cm3) 2.74 1012 1.85 1010 1.82 109 1.82 109 7.73 108 1.99 107
that the parameters and are properly chosen. The investigation must be pursued
with a careful analysis of other configurations (e.g. precipitates embedded in a
~
matrix) to settle the use of ð; , Þ. This is why we have used, in the following,
(; ) as the localisation function for ensuring the best efficiency to the
incoherency field.
3.1.2. Precipitates with dilation eigenstrains

The influence of incoherent interfaces on the elastic energy of two-phase materials
composed of precipitates with dilation eigenstrains "ij ¼ 5 103 ij have been
investigated and compared to the case of coherent precipitates. As predicted by
Eshelby [32] (cf. also the Bitter–Crum theorem for infinite isotropic systems [33,34]),
the elastic energy density of the two-phase mixture free of external tractions depends
only on the volume fraction of the precipitates, and not on their sizes, shapes,
numbers or arrangement because the centres of dilation do not interact. As shown in
Figure 4 with black squares, Wel / z(1 z) as expected [35,36].
For semi-coherent square precipitates with ¼ 0.96, a slight deviation from the
z(1 z) behaviour is predicted at intermediate volume fractions, i.e. z 0.5
Figure 4. Elastic energy density vs. fraction of precipitates for coherent squares (black
squares); for semi-coherent squares with ¼ 0.96 (grey squares); for incoherent squares (white
squares); and incoherent circles (white circles). The continuous line is the best fit of z(1 z) to
the coherent case.
(grey squares in Figure 4). Calculations undertaken for elliptical precipitates give
similar results.
For incoherent precipitates ( ¼ 1) large deviations from the coherent curve are
observed at z40.2 for square precipitates (white squares in Figure 4), whereas they
occur at larger volume fractions (z40.5) for circular precipitates (white circles in
Figure 4). For explaining the difference between both morphologies, profiles of xx,
yy and uy are plotted along the horizontal symmetry axis of the shapes (i.e. at y ¼ 25
nm) and compared in Figure 5 for the same volume fraction z ¼ 0.31. First, it must be
noted that the circular precipitates are not under hydrostatic compression states,
contrary to the prediction of Eshelby’s solution [37] because of the interactions with
the stress free boundaries. Second, it appears clearly that there is very little influence of
the sliding along the interface for a circular precipitate. Coherent and incoherent
precipitates with a dilation eigenstrain generate very close stress fields. On the
contrary, incoherent square precipitates are very different from coherent ones;
interface sliding leads to strong deviations of the stress components in the precipitate
as well as in the matrix compared to the coherent case. The source of these differences
is easily understood by comparing the shear stresses t tangential to the interface along
the level set ¼ 0.5 which defines the position of the interface (Figure 6). As expected,
the magnitude of the tangential shear stress is very weak along a circular precipitate.
Indeed, these stresses are generated by the interactions with the boundaries of the
system, and vanish in the limit of infinite dilution z ! 0[37,38]. These interactions also
explain why there is a sharp collapse of the elastic energy when the volume fraction z of
the circular precipitate approaches /4 0.785 (Figure 2); at that particular volume
fraction the interface of the precipitate reaches the free boundaries of the system.
Figure 5. Profiles of the stress components xx (first row) and yy (second row) at y ¼ 25 nm,
and of the displacement uy (third row) along horizontal axes at y ¼ 26.5 nm, for circular (a)–(c)
and square (d)–(f) precipitates with an eigenstrain "ii ¼ 5 103 in the case of a coherent
interface (dashed lines) and an incoherent interface (continuous line).
On the other hand, any deviation from a circular shape leads to significant
tangential shear stresses at a coherent interface even at infinite dilution. Interface
sliding thus has an impact on the stress field in that case. At small volume fraction z,
the impact is mainly in the precipitate as shown in Figure 7 for a square precipitate;
consequently, there is only a very small decrease of the total elastic energy because
Figure 6. Tangential stresses t along the interface of coherent precipitates with z ¼ 0.31:
(a) circular; (b) square. Insets show the circuits along the interface defining the curvilinear
distance s from the white dot in the counter-clockwise direction.
Figure 7. Profiles of the stress components (a) xx and (b) yy at y ¼ 25 nm across a 6 nm

square precipitate (i.e. z 0.015) with an eigenstrain "ii ¼ 5 103 in the case of a coherent
interface (dashed lines) and an incoherent interface (continuous line).
the difference with the coherent case is confined to the precipitate, i.e. a few percent
of the system. At larger z, the stress fields are changed in both the precipitate and the
matrix (Figure 5), and the total elastic energy decreases substantially with respect to
the coherent case.
Calculations with elliptic shapes predict behaviours similar to what has been
observed for square precipitates. Additional calculations have also been performed
to check that the elastic energy depends on the orientation and spatial distribution of
the precipitates. Moreover, it must be noted that all these results are qualitatively the
same for any diagonal eigenstrain "ij ¼ e0 ij whatever the sign of e0 (dilation or
compression).
Finally, as shown in Figures 5–7 stress peaks can be observed across the interfaces
in the calculations of incoherent square precipitates. These peaks come from sharp
changes in the displacement gradients in the interface as shown in Figure 5f.
~
Additional calculations with different regularised rectangular functions ð; , Þ
seem to indicate that sharp variations of on a scale smaller than the interface
thickness are likely to generate the corrugated displacement fields. However,
investigations must be pursued to confirm these conclusions.
3.1.3. Precipitates with shear eigenstrains

We have performed calculations similar to the previous ones but for an elliptical
precipitate with a shear eigenstrain "xy ¼ 5 103, to check if the striking result of
Mura et al. [39] can be recovered. Shear eigenstrains can be released by sliding
interfaces for non-degenerate elliptical precipitates, provided that the rotation
resulting from the sliding remains within the framework of linear elasticity. This last
condition puts a restriction on either the shear eigenstrain or on the aspect ratio of
the ellipse: 2"xy
a1 =a2 a2 =a1 where a1 and a2 are respectively the major and
minor axes. In that case, applying a homogeneous shear eigenstrain transforms an
elliptic shape into the same elliptic shape rotated by an infinitesimal rigid rotation.
For that purpose, we have undertaken calculations with different aspect ratios
a1/a2: 1, 1.9, 3.8 and 7.5. In Figure 8, profiles of elastic energy density have been
plotted along the major axis of the precipitates and compared to the corresponding
coherent cases. As expected, the relaxation is not complete for the circular
precipitate, although there is a substantial decrease of the total elastic energy
density of about 25% with respect to the coherent case. This partial relaxation is not
obvious in Figure 8a because sliding induces a large increase of stresses at the very
centre of the precipitate compared to the coherent case. However, the decrease of the
stresses in a shell around the core leads to an overall decrease of the elastic energy. As
shown in Figure 8b, slightly increasing the aspect ratio has a very strong influence on
the distribution of elastic energy density; the large peak observed in the core of a
circular precipitate flattens down to values below those for a coherent precipitate.
When increasing again the aspect ratio, the elastic energy release is almost total, with
very small regions around the interface where small peaks are persistent. These peaks
can be attributed to the phenomenon discussed above for square precipitates with a
dilation eigenstrain.
We can conclude that our calculations predict a more stringent condition on
the aspect ratio for observing a complete elastic energy release than the work of
Mura et al. [39]. This can be attributed to two different sources. First the presence
of the peaks in the interface discussed above; and second the boundary conditions:
an infinite system in [39] and free boundaries in the present calculations.
Nonetheless, good qualitative agreement shows that the present model is able to
catch the main features of incoherent interfaces from a continuum mechanics
point of view.
3.2. Spontaneous loss of coherency

We have performed calculations to investigate the relaxation process described by
Equation (18) supposed to mimic the loss of coherency without any external source
such as dislocations either in the matrix or in the precipitate. The case of an elliptical
precipitate with a 16 nm major axis oriented along the x axis and an aspect ratio of
Figure 8. Profiles of elastic energy density along the major axis of an elliptical precipitate with
a shear eigenstrain "xy ¼ 5 103 in the case of a coherent interface (dashed lines) and an
incoherent interface (continuous line), for different aspect ratios: (a) a1/a2 ¼ 1; (b) a1/a2 ¼ 1.9;
(c) a1/a2 ¼ 3.8; (d) a1/a2 ¼ 7.5.
Table 3. Parameters used for the loss of coherency.
Case 1 2 3 4
2
D (mJ/m ) 200 0.2 0.4 2
n 5 1 1 1
2 has been considered. A pure dilation eigenstrain "ij ¼ 102 ij has been imposed in
the precipitate. The following functions have been chosen:
f ðÞ ¼ ð29Þ
gðÞ ¼ n with n 2 N ð30Þ
Lint ðÞ ¼ ð; ¼ 0:05Þ=; ð31Þ

and the parameters used in the different calculations are reported in Table 3. Finally,
time is measured in units of
.
The first case that we have studied aims at illustrating the role played by
functions f () and g() entering (Equation (23)) in the process of loss of coherency.
As expected from Equation (22), the process will spontaneously occur from a
coherent interface if dg(0)/d f (0) is sufficiently small for the maximum shear stress
to overcome c. We have thus chosen a polynomial function with n41 so as to
suppress any initial barrier and be sure that the process will start whatever the values
of D (Table 3).
Figures 9a and b show the evolution of the coherency field and the associated
tangential shear stress t along the interface on one half of the precipitate perimeter
during the relaxation. Since in that case g() ¼ 5, the derivative is dg(0) ¼ 0 and
there is initially no barrier to start losing coherency, the regions where increases lay
broadly all along the interface except on the minor and major axes where the driving
force (Equation (21)) is null because t ¼ 0. The larger t, the faster the process; at
the beginning the profiles of along the interface follow roughly the profiles of t.
Then the interface energy increases at an increasing rate; the critical shear stress
increases as 2. Because we have used a linear efficiency function, the relaxation of t
is very weak for small as observed previously in the bilayer case (Figure 2); the
distribution of t is almost constant (Figure 9b). In that particular case, and taking
advantage of Equation (22), Equation (20) becomes simply:
2
2 4 c ð32Þ
2 @t ¼ ð rs Þ 5 :
qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
pffiffiffi
At long time ! rs =ð 5 c Þ. As shown in Figure 9a, the ‘equilibrium’ profile
has not been reached yet. Indeed, the smaller the tangential stress, the slower the
kinetics.
This first case clearly shows that may lead to complex dynamics difficult to
assess a priori. This is the reason why we have kept equal to unity in the next step,
and used D as a free parameter (cases 2 and 3). Despite the fact that unrealistic
values of D must be used as predicted by Equation (22), this allows us to investigate
the dynamics with a constant barrier and facilitates the analysis. Because dg(0)40,
there is a non-zero critical shear stress c to overcome. Hence, the process starts in
regions where t4 c near the tips. Contrary to the previous case, the first regions
losing coherency are quite narrow, around the maximum of t. The closer the
maximal t to c, the narrower these regions, as shown in Figures 9c–f. In case 2, the
very small value of D leads to a critical shear stress c about half the maximum
value of t; the developing peaks of in Figure 9c are quite broad. On the contrary,
in case 3, the value of D has been chosen such that c is very close to the maximum
of t; the peaks of in Figure 9e are much sharper than in case 2. increases locally
in these regions and reaches values large enough to efficiently release the local
tangential shear stress. The local slip causes a localised increase of t at the
boundaries between the coherent and incoherent zones, up to values which can be
greater than the initial maximum t, at the beginning of the process. This is similar to
the stress concentration at a crack tip. The peaks of t sustain the growth of the
incoherent regions along the sides of the precipitate, and slightly towards the tips.
When the maximum t at these peaks becomes smaller than the critical shear stress,
the process stops and leaves a pattern of coherent and incoherent regions within the
interface (Figure 10c) which depends on the initial stress field. In the end, the elastic
Figure 9. Profiles of (on left) and t (on right) along the interface: (a), (b) case 1; (c), (d) case
2; (e), (f) case 3. Thick lines are related to the first time step, and arrows indicate the evolution
with time of the profiles (insets show the curve along the interface defining the curvilinear
distance s from the white dot).
energy has not vanished completely but is concentrated at the tips (Figure 10f).
As shown in Figure 11a, the loss of coherency does not release a large part of the
elastic energy in the case of dilation eigenstrains as expected from the calculations in
the previous section. A large fraction of the interface exhibits tangential shear
stresses too small to provide sufficient driving forces for the whole interface to
become incoherent (Figure 11b).
Figure 10. (a)–(c) Evolution of the incoherent regions (level set ¼ 0.5 in continuous lines) in
case 3 of Table 3 and (d)–(f) of the related elastic energy distribution (black background:
0 J/cm3 and white: 4.5 102 J/cm3).
Figure 11. Evolution (a) of the total elastic energy density, and (b) of the fraction of
incoherent regions in the interface for a dilation eigenstrain "ij ¼ 102 ij (case 3 of Table 3).
Figure 12. Final incoherency pattern in case 3 of Table 3 with Equation (33) as the
localisation function Lint.
Anticipating the coupling of the present model with a phase field model, another
localisation function Lint has been used corresponding to the conventional way for
defining the interfacial energy:

Lint ðÞ ¼ jrj2 : ð33Þ
2
The incoherency pattern is plotted in Figure 12a at the end of a calculation run with
the parameters of case 3. Incoherent regions now exhibit ‘horns’ because jr j2 is
smaller at the interface boundaries than at the centre. Despite this difference in the
Figure 13. Evolution of the incoherency field for a shear eigenstrain "xy ¼ 102 (case 4 of
Table 3).
final incoherency pattern between this calculation and the previous one, there is only
0.5% variation of elastic energy density.
Finally, we have performed calculations for a shear eigenstrain "xy ¼ 102. In that
case (n 4 in Table 3), the relaxation proceeds in the opposite way; it starts at the
sides, where the tangential shear stresses are the highest, and continues towards the
tips (Figure 13). As expected from the calculations of Section 3.1.2, the interfacial
relaxation process is very efficient since it leads to a relaxation of about 85% of the
global elastic energy of the system as shown in Figure 14a. The elastic energy
evolution can be related to the progression of the volume fraction of the interface
occupied by incoherent regions (Figure 14b). Contrary to the case of dilation, the
final proportion of incoherent interfacial regions is very large (about 81%).
These calculations show that it is unlikely to observe an intrinsic process for the
loss of coherency. Indeed, the critical shear stresses are far too large for realistic D
Figure 14. Evolution (a) of the total elastic energy density and (b) of the fraction of incoherent
regions in the interface for a shear eigenstrain "xy ¼ 102 (case 4 of Table 3).
of the order of hundreds of mJ/m2, except at very large misfits, such as those
encountered, e.g. in hydrides in zirconium alloys [40], and very sharp plate edges/tips
where the stresses may be very large due to curvature. In most of the cases, external
sources may play the dominant role in the loss of coherency.
Nonetheless, the present model is easily able to describe the transition from
coherency to incoherency of interfaces with complex topologies. And this feature
may be very important for mobile interfaces because interfacial mobility (related to
the phase field through 1/
) can increase with . Hence, contrary to the
microstructures observed at the solid state at low temperatures where the
morphological anisotropy comes mainly from the eigenstrains and elastic modulus
anisotropies (e.g. [41]), the anisotropy of microstructures formed at high
temperatures (e.g. Widmanstätten structures [42] or dendritic precipitates [2]), may
be determined by a subtle interplay between the misfit generated stress field and the
interfacial mobility through the nature of the interface.
4. Conclusion
We have proposed a model for describing non-coherent diffuse interfaces by
introducing a new field which allows us to release the shear stress tangential to the
interface. The model relies on an effective elastic modulus tensor depending on the
incoherency field which amounts to adding a particular eigenstrain at the interface.
First calculations with a fixed nature of interface have been undertaken
successively for: (i) a bilayer system with a dilation eigenstrain imposed into one
of the layer; (ii) precipitates with different shapes (circular, elliptical or square) and
with a dilation eigenstrain; and (iii) elliptical precipitates with a shear eigenstrain.
These calculations have clearly shown that the model is able to recover, at least
qualitatively, the results predicted by sharp interface models. Further work is of
course needed to perform quantitative comparisons by either deriving the 2D
solutions of the sharp interface models or by undertaking 3D calculations.
New predictions out of reach of the semi-analytical sharp interface models have
been obtained. First, the stress fields have been easily calculated for semi-coherent
interfaces to study the efficiency of a partially sliding interface to release elastic

energy. This investigation will be pursued by comparing semi-coherent interfaces
where the incoherency field is homogeneously distributed and where coherent and
incoherent regions alternate (see e.g. [43]). Second, it has been possible to study the
influence of the volume fraction of non-coherent precipitates on the elastic energy
density. Even in isotropic and homogeneous media, the elastic energy depends on the
shapes, orientations and spatial distribution of the incoherent precipitates, contrary
to coherent precipitates.
Finally, the loss of coherency has been investigated by assuming that this process
results from the balance between the release of tangential shear stress and the
increase of interfacial energy. The behaviour of the model has been shown to rely
mainly on the ratio of two functions of describing the efficiency to release the
tangential shear stresses and the increase of interfacial energy.
Calculations with different parameters have illustrated typical dynamics of in
conditions favourable to a spontaneous loss of coherency. The processes are
sustained by a concentration of shear stress at the boundary between incoherent and
coherent regions, similarly to crack propagation. As expected, the final incoherency

pattern depends strongly on the eigenstrain. The critical tangential shear stress to
overcome initiating and sustaining the process is however very close to the
theoretical shear stress. This imposes very small variations of the interfacial energy
between coherent and incoherent interfaces for a spontaneous loss of coherency to
occur. It therefore seems quite unlikely that loss of coherency proceeds without any
external sources of dislocations or vacancies.
Finally, when coupled with a phase field model, our model should provide the
relevant tool for investigating the interplay between the variable nature of the
interface and morphological evolution of microstructures in the solid state.
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Non-coherent interfaces in diffuse interface models

Article in Philosophical Magazine · January 2010

Benoît Appolaire Elisabeth Aeby-Gautier

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Moukrane Dehmas Sabine Denis

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Non-coherent interfaces in diffuse interface models

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Non-coherent interfaces in diffuse interface models

We propose a description of incoherent and semi-coherent interfaces within

*Corresponding author. Email: benoit.appolaire@mines.inpl-nancy.fr

ISSN 1478–6435 print/ISSN 1478–6443 online

the following way:

r ¼ Ceff ð, Þ : ðe e Þ; ð5Þ

Ceff ¼ CðÞ ð, Þ; ð6Þ

CðÞ ¼ hðÞ Cp þ ½1 hðÞ Cm ð7Þ

¼ 2 f ðÞ L ðÞM ð8Þ

"rs ¼ "ers þ "rs ðÞ þ "

leads us to generalise Equation (11):

e ¼ C1 : : ðe e Þ; ð13Þ

better control of the diffuse interface models (e.g. [20,21]).

where the elastic energy density is

interface thickness ensuring that F remains bounded as ! 0. Different functions

L ðÞ ¼ 4 2 ð1 Þ2 ; ð26Þ

Table 1. Data used in all the calculations.

m (GPa) p (GPa) mm (GPa) mp (GPa) (nm) grid

114 114 77 77 1 500  500

where (; ) is the rectangular function defined between ¼ and ¼ 1 as

Figure 1. Profiles of (a) uy at y ¼ 50 nm and of (b)  yy at y ¼ 25 nm across the bilayer for

Figure 3. Influence of the localisation function L() on the profile of uy at y ¼ 50 nm (inset

3.1.2. Precipitates with dilation eigenstrains

Figure 7. Profiles of the stress components (a)  xx and (b)  yy at y ¼ 25 nm across a 6 nm

3.1.3. Precipitates with shear eigenstrains

3.2. Spontaneous loss of coherency

Table 3. Parameters used for the loss of coherency.

gðÞ ¼ n with n 2 N ð30Þ

Lint ðÞ ¼ ð; ¼ 0:05Þ=; ð31Þ

interfaces to study the efficiency of a partially sliding interface to release elastic

coherent regions, similarly to crack propagation. As expected, the final incoherency

[1] S. Iwamura and Y. Miura, Acta Mat. 52 (2004) p.591.

[32] J.D. Eshelby, Solid State Phys. 3 (1956) p.79.

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r ¼ Ceff ð, Þ : ðe e Þ; ð5Þ

¼ 2 f ðÞ L ðÞM ð8Þ

"rs ¼ "ers þ "rs ðÞ þ "

e ¼ C1 : : ðe e Þ; ð13Þ

m (GPa) p (GPa) mm (GPa) mp (GPa) (nm) grid

114 114 77 77 1 500 500

Figure 1. Profiles of (a) uy at y ¼ 50 nm and of (b) yy at y ¼ 25 nm across the bilayer for

Figure 7. Profiles of the stress components (a) xx and (b) yy at y ¼ 25 nm across a 6 nm

gðÞ ¼ n with n 2 N ð30Þ