APCOM’07 in conjunction with EPMESC XI, December 3-6, 2007, Kyoto, JAPAN

Phase Field Crystal Simulation during Plastic Deformationof Nanopolycrystal Metal
T. Hirouchi1*, T. Takaki2, Y. Tomita1
1

Graduate School of Engineering, Kobe University, 1-1, Rokkodai, Nada, Kobe, 657-8501, Japan
Graduate School of Science and Technology, Kyoto Institue of Technology, Matsugasaki, Sakyo, Kyoto,606-8585, Japane-mail: hirouchi@solid.mech.kobe-u.ac.jp, takaki@mech.kit.ac.jp, tomita@mech.kobe-u.ac.jp

2Abstract
The optimum grain size, which is the transition point from grain-size hardening to grain-size softening in
nanocrystalline metals, is determined using molecular dynamics (MD) simulation. However, the strain rateis unrealistically high since the time scale in MD is limited. Therefore, there is no confirmation whether theresults in MD simulation under such a high strain rate can express deformation under a realistic strain rate.
In this study, we studied the plastic deformation behavior of nanopolycrystalline materials under a low
strain rate of about 100 s-1 by the phase field crystal method, which enables the expression of thelocal-time-averaged atomic behavior on diffusive time scales in a physical system. Additionally, the initialpolycrystalline structure used in deformation simulation is generated during computational solidification.
As a result of deformation simulation, it is confirmed that the mechanism underlying the deformation of
nanopolycrystalline structures is intergranular deformation, such as grain rotation, grain coalescence orgrain boundary migration driven by their curvature.
Key words: Phase Field Crystal Method, Multi-Scale Model, Nanopolycrystalline Metal, PlasticDeformation, Dislocation
INTRODUCTION
Industrial metallic materials usually contain many defects in microstructures that strongly affect their
physical and chemical properties on the macroscopic scale. To improve the material properties and/ordevelop novel functions of such materials, it is essential to construct a computational model for predicting
macroscopic properties that depend on microstructures. Although there are many computational strategies
for investigating material properties, molecular dynamics (MD) and finite element (FE) simulations arewidely used. Although MD simulations can compute the motions of individual molecules, their
computational domain and time are restricted to a very small space (~109 atoms) and a very short time scale(~10-8 seconds), respectively. On the other hand, the FE method can treat arbitrary space and time scales.
However, it is difficult to reproduce phenomena resulting from atomic structures, such as the grain size
effects, using this method.
Recently, Elder et al. [1, 2] have proposed the phase field crystal (PFC) method. This method introduces aperiodic order parameter that represents a local-time-averaged atomic density field to express regularly
arranged atoms in solid crystals. In their papers [1-3], the periodic system’s feature of naturally containing
elastic effects is emphasized, and plastic deformation due to the generation, annihilation and motion ofdislocations is represented spontaneously. Although these are also included in MD simulation, the PFC

method can describe systems on a diffusive time scale, which is much larger than that of atomic vibration.
Therefore, it is suggested that PFC simulation can deal with a system having diffusive times andinteratomic length scales. In this sense, the PFC method is anticipated as a model that bridges between amolecular description and a continuum field theory, or a multi-scale model.
The mechanical behavior of metallic materials depending on grain size is the most interesting point inmaterial science and material industry. This typical relationship is known as the Hall-Petch (HP) relation,in which yield stress and the degree of work hardening monotonically increase with decreasing grain size.
Recently, some experimental [5] and numerical [6, 7] studies have shown that the optimum grain size withthe maximum strength, or the transition from a HP relation to an inverse HP relation, exists. It was clarified
by MD simulations that intragranular and intergranular deformations are the predominant deformation
modes in the regions of HP and inverse HP relations, respectively. However, the calculated flow stresses
are obtained at a very high strain rate as compared with those obtained by experiments. The deformation
mechanism and optimum grain size may change if simulations are performed at the same strain rate as thatused in the experiment. The PFC method is believed to be feasible for simulating deformation behavior at arealistic strain rate.
In this study, by employing the PFC method, the deformation behavior of nanopolycrystalline structureswith regular hexagonal grains is studied at a very low strain rate (about 100 s-1). First, solidification issimulated to prepare regular grain structures with predetermined orientations. Next, the prepared structures
are expanded by applying tension and the corresponding deformation behavior is investigated in detail.
PHASE FIELD CRYSTAL MODEL
Unlike the conventional phase field (PF) method, the phase field crystal (PFC) method [1, 2] uses an orderparameter with a periodic profile in the state of free-energy minimization. This order parameter, or thephase field φ, is defined as a local-time-averaged atomic density on a time scale much larger than thevibrational period of atoms on the order of 10-15s and smaller than diffusive time scales in a physicalsystem. Therefore, the phase field is a conserved value. Figure 1 schematically shows the phase field
profile around the solid-liquid interface one-dimensionally.

Fig. 1 Phase field profiles in PFC model.

In the steady solid phase of a material, atoms are perfectly fixed in a periodic arrangement. To express thiscondition, the phase field φ in the PFC method has a periodic profile with a wavelength a. The local
maxima of the phase field φ correspond to the atomic positions shown in Fig. 1. Although, in the liquid
phase of a real material, atomic position depends on time, the time-averaged atomic density at a point
becomes constant. Therefore, the phase field φ is maintained constant inside a liquid phase. At thesolid-liquid interface, the phase field changes smoothly from periodicity to a constant.
We consider a two-dimensional problem. Here, the free energy functional F minimized by the phase field
profile that generates a triangular lattice structure is given by [1, 2]{)}2u ⎤⎡φF = ∫ ⎢ α + λ q02 + ∇ 2 φ + φ 4 ⎥dxdy ,4 ⎦⎣2((1)

where α is the driving force related to temperature. λ, q0, and u are parameters unique to a given material.
Also, the relation between a and q0 is expressed by 3 2 q0 = 2π a . To obtain another atomic lattice
structures, a different nonlinear term has to be chosen. For example, cubic symmetry can be obtained by
4replacing φ 4 with ∇φ [8]. Since φ is the local time-averaged density and a conserved value, byfollowing Chan-Hilliard equation, the time evolution equation for φ can be expressed as;[{)}]

2⎡ δF ⎤∂φ= ∇ ⋅ ⎢Γ∇ ⎥ = Γ∇ 2 α + λ q 02 + ∇ 2 φ + uφ 3 ,δφ ⎦∂t⎣((2)

where Γ is the phase field mobility. Additionally, if we need thermal fluctuations, conserved Gaussiancorrelated noise fields are added to the right side of Eq. 2. For simplicity, however, the noise term is notconsidered in this study. Here, assuming (a, λ, u) = (2π, 1, 1), the phase diagram can be derived from Eq. 1
as shown in Fig. 2(a).

Fig. 2 (a) Phase diagram in two dimensions, (b) stripe phase and (c) triangular phase.
This diagram shows that the phase in the equilibrium state is determined by choosing α and φ0. Figures 2(b) and (c) show the typical stripe and triangular phases, respectively. Additionally the uniform phasecorresponds to the liquid phase. The hatched areas in Fig. 2 (a) are the coexistence regions of stripe andtriangular phases, or triangular and uniform phases.

NUMERICAL SIMULATIONS AND RESULTS
The deformation behavior of nanopolycrystalline structures with regular hexagonal grains is simulated by
the PFC method two-dimensionally and investigated in detail. Before deformation simulation, regularhexagonal grain structures with predetermined orientations are prepared by solidification simulation.
1. Computational model for solidification Figures 3 (a) and (b) show the initial and boundary conditions
and the desired grain structure, respectively.

Fig. 3 Computational model for solidification. (a) Initial and boundary conditions and (b) desired grain
structure.
Computation is performed on a rectangular domain of 100π × 88π with uniform grids of ∆x = ∆y = π/4.
The initial condition has twelve nuclei on the liquid phase in which φ is constant, φ0 = -0.31. As shown in
Fig. 3 (a), nuclei are disposed at the center of the regular hexagonal grains shown in Fig. 3(b). There areabout 14 atoms between the two sides of the hexagonal grain. Three crystal orientations, i.e., θ = 0, 20, 40degrees, are employed to form high-angle grain boundaries, and, using random variables, the orientations
are made to deviate from the initial values. Periodic boundary conditions are adopted in all directions. Themodel parameters (α, Γ, ∆t) = (-0.30, 1, 0.01) are selected in this simulation.

2. Results of solidification simulation Figure 4 shows the evolution of solidification microstructures.
With time, crystalline phases grow and impinge, finally forming grain boundaries. The number ofdislocations on each grain boundary differs depending on the misorientation between grains. From theorientations measured by solid lines drawn along the atomic arrangement in Fig. 4(c), it is confirmed thatthe predetermined orientations in Fig. 3(b) are achieved at the completion of solidification simulation.
Figure 5 shows the time slices of the phase field in the square red area of Fig.4(c). In Figs. 5 (a) and (b),nuclei grow into a liquid phase. In Fig. 5(c), solid phases impinge on each other. In the collision domain,
the phase field distribution loses periodicity. After the collision, the boundaries of the crystals become
evident (Fig.5 (d)). The disorder regions become narrow with time (Fig. 5(e)). Finally, as shown in Fig.
5(f), sharp grain boundaries are formed.

Fig. 4 Evolution of solidification microstructure.

Fig. 5 Phase field profiles of square region in Fig. 4(c).

3. Computational model for deformation Figure 6 shows a technique of applying tensile deformation to
the nanopolycrystalline structures prepared by solidification simulation. Additional computational
domains with a width of 40∆x are attached to the left and right ends of the prepared nanocrystallinestructures. The phase field inside the additional domains is set to be φ = φ 0 that mean the liquid phase. The
phase field profiles inside the “fixed area” are fixed during deformation simulation and the “fixed area” ismoved with tensile deformation rate. Periodic boundary conditions are used at the top and bottom
boundaries.

Fig. 6 Technique of tensile deformation.

4. Results of deformation simulation Figure 7 shows the phase field distributions at ε = 0.000, 0.063, and0.130. In Fig. 7(b), the grain shapes change from the initial hexagonal shape shown in Fig. 7(a) with grainboundary migration and grain rotation. As strain increases, grain coalescence begins to occur. However, nodislocations in the grains are observed. As the reason for this, it is considered that the grain size is too small
for dislocations to penetrate into the grain [7]. Therefore, it is clarified in this simulation that intergranular
deformation is the predominant deformation mode. Next, we examine in detail the deformation behavior in
the square region in Fig. 7(a), in which grain coalescence is prominent. Figure 8 shows close-up views of
the square region in Fig. 7(a).

Fig. 7 Phase field distributions at ε = (a) 0.000, (b) 0.063 and (c) 0.130.
The insets on the upper right corner of Figs. 8 (a) – (i) indicate the crystal orientations of grains A, B and C
by segment lines. From Fig. 8(a), the initial misorientation between grains A and B is small, on the otherhand, those between grains C and A and C and B are large. As strain increases (Fig. 8(b) – (c)), crystal grainrotation begins to occur between grains A and B. Moreover, triple junctions shown by the open circle inFig. 8(b) begin to move in order to maintain the balance in grain boundary energy. Therefore, the grainboundary between grains A and B migrates in response to the movement of the triple junctions. In Figs.
8(d) – (e), grains A and B continuously rotate so as to reduce their misorientation. Then, a dislocation
surrounded by a square region quickly glides toward the grain boundary between grains A and E. As aresult, the grain boundary between grains A and B disappears after the fusion of grains A and B. On theother hand, although grain C is adjacent to grains A and B, this grain shows no rotation. In Figs. 8(g) – (i),since the coalescence of grains A and B results in the elimination of the triple junctions shown in Fig. 8(b),grain boundary migration is accelerated due to the curvature of grain boundary. Thus, the coarsening ofintegrated grain A-B is caused by grain boundary migration.

Fig. 8 Deformation process shown in square region in Fig. 7(a).

CONCLUSIONSThe plastic deformation of nanopolycrystalline metals is studied using the phase field crystal method at arealistic strain rate of about 100 s-1. Before deformation simulation, nanopolycrystalline structures withregular hexagonal grains are generated during solidification simulation. Here, the crystal orientations arecontrolled in order to achieve predefined orientations. In the deformation simulation, it is observed thatintergranular deformation, that is, grain rotation and grain boundary migration, is the predominant
deformation mechanism. Grain rotation occurs in two neighboring grains with small misorientations. The
integrated grain caused by the rotation is further coarsened by the accelerated grain migration.

Acknowledgements Financial support from the Ministry of Education, Culture, Sports, Science andTechnology of Japan through a Grant-in-Aid for Scientific Research is highly appreciated.
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