Phase-field crystal approach for modeling the role of microstructure in multiferroic composite materials

Seymour, Matthew; Sanches, Fabio; Elder, K. R.; Provatas, Nikolas

doi:10.1103/physrevb.92.184109

Cited by 36 publications

(36 citation statements)

References 55 publications

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“…The model in [16][17][18] combines the rescaled number density ϕ of the original PFC model [2,3] with a mean field approximation for the averaged magnetization m. The total energy,…”

Section: Model and Numerical Approachmentioning

confidence: 99%

Magnetically induced/enhanced coarsening in thin films

Backofen

Voigt

2020

Phys. Rev. Materials

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External magnetic fields influence the microstructure of polycrystalline materials. We explore the influence of strong external magnetic fields on the long time scaling of grain size during coarsening in thin films with an extended phase-field-crystal model. Additionally, the change of various geometrical and topological properties is studied. In a situation which leads to stagnation, an applied external magnetic field induces further grain growth. The induced driving force due to the magnetic anisotropy defines the magnetic influence of the external magnetic field. Different scaling regimes are identified dependent on the magnetization. At the beginning, the scaling exponent increases with the strength of the magnetization. Later, when the texture becomes dominated by grains preferably aligned with the external magnetic field, the scaling exponent becomes independent on the strength of the magnetization or stagnation occur. We discuss how the magnetic influence change the effect of retarding or pinning forces, which are known to influence the scaling exponents. We further study the influence of the magnetic field on the grain size distribution (GSD), next neighbor distribution (NND) as well as grain shape and orientation. If possible, we compare our predictions with experimental findings. arXiv:1909.00527v4 [cond-mat.mtrl-sci]

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“…The model in [16][17][18] combines the rescaled number density ϕ of the original PFC model [2,3] with a mean field approximation for the averaged magnetization m. The total energy,…”

Section: Model and Numerical Approachmentioning

confidence: 99%

Magnetically induced/enhanced coarsening in thin films

Backofen

Voigt

2020

Phys. Rev. Materials

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“…The phase field crystal (PFC) method, an effective density-field approach for modeling atomistic details of material systems on diffusive time scales [1][2][3][4][5], has been widely applied to the study of various structural and dynamical phenomena in a broad range of areas, such as solidification [3,[6][7][8], elastic and plastic deformation of materials [9][10][11][12][13][14], crystal growth [4,[15][16][17], dislocation dynamics [18][19][20][21][22][23], grain boundary structures and dynamics [24][25][26][27][28], ferromagnetics and ferroelectrics [29], quasicrystals [30,31], heterostructures and stacked multilayers of two-dimensional (2D) materials [32,33], among many others. The PFC models can be connected to or derived from classical density functional theory (cDFT) through the expansion of direct correlation functions [3,6,34,35].…”

Section: Introductionmentioning

confidence: 99%

Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation

Wang,

Liu,

Duan

et al. 2022

Preprint

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Effects of three-point direct correlation on properties of the phase field crystal (PFC) modeling are examined, for the control of various ordered and disordered phases and their coexistence in both three-dimensional and two-dimensional systems. Such effects are manifested via the corresponding gradient nonlinearity in the PFC free energy functional that is derived from classical density functional theory. Their significant impacts on the stability regimes of ordered phases, phase diagrams, and elastic properties of the system, as compared to those of the original PFC model, are revealed through systematic analyses and simulations. The nontrivial contribution from three-point direct correlation leads to the variation of the critical point of order-disorder transition to which all the phase boundaries in the temperature-density phase diagram converge. It also enables the variation and control of system elastic constants over a substantial range as needed in modeling different types of materials with the same crystalline structure but different elastic properties. The capability of this PFC approach in modeling both solid and soft matter systems is further demonstrated through the effect of three-point correlation on controlling the vapor-liquid-solid coexistence and transitions for body-centered cubic (bcc) phase and on achieving the liquid-stripe or liquid-lamellar phase coexistence. All these provide a valuable and efficient method for the study of structural ordering and evolution in various types of material systems.

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“…The phase-field crystal (PFC) methodology, a variant of classical density functional theories, has emerged as an efficient and mathematically accessible option in the study of phase transitions at atomic length scales and diffusional time scales, incorporating the thermodynamics of phase transformation and the most salient solid-state properties (Elder & Grant, 2003;Elder et al, 2007;Greenwood et al, 2010;Jaatinen & Ala-Nissila, 2010;Chan et al, 2009;Kocher & Provatas, 2015;Schwalbach et al, 2013;Tó th et al, 2012). The PFC method has been widely applied in simulating complex structural transformations for both binary and multicomponent alloys (Athreya et al, 2007;Greenwood et al, 2010;Fallah et al, 2015;Seymour & Provatas, 2015). Recently, the PFC model has been used to study the migration of grain boundaries and the motion of dislocations (Yamanaka et al, 2017;Gao et al, 2014;Skaugen et al, 2018;Balakrishna et al, 2019), indicating that the PFC model is particularly suitable for studying interface migration and corresponding dislocation behaviors.…”

Section: Introductionmentioning

confidence: 99%

Atomic structures and migration mechanisms of interphase boundaries during body- to face-centered cubic phase transformations

Huang¹,

Wang²,

Wang³

et al. 2019

J Appl Crystallogr

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Atomic structures and migration mechanisms of interphase boundaries have been of scientific interest for many years owing to their significance in the field of phase transformations. Though the interphase boundary structures can be deduced from crystallographic investigations, the detailed atomic structures and migration mechanisms of interphase boundaries during phase transformations are still poorly understood. In this study, a systematic study on atomic structures and migration mechanisms of interphase boundaries in a body‐centered cubic (b.c.c.) to face‐centered cubic (f.c.c.) massive transformation was carried out using the phase‐field crystal model. Simulation results show that the f.c.c./b.c.c. interphase boundaries can be classified into faceted interphase boundaries and side surfaces. The faceted interphase boundaries are semi‐coherent with a group of dislocations, leading to a ledge migration mechanism, while the side surfaces are incoherent and thus migrate in a continuous way. After a careful analysis of the simulated migration process of interphase boundaries at atomic scales, a detailed description of the ledge mechanism based on the motion and nucleation of interphase boundary dislocations is presented. The ledge‐forming process is accompanied by the nucleation of new heterogeneous dislocations and motions of original dislocations, and thus the barrier of ledge formation comes from the hindrance of these two dislocation behaviors. Once the ledge is formed, the original dislocations continue to advance until the ledge height reaches 1/|Δg|, where Δg represents the difference in reciprocal lattice vectors between two phases. The new heterogeneous dislocation moves along the radial direction of the interphase boundary, resulting in ledge extension. The interface dislocation behaviors greatly affect the migration of the interphase boundary, leading to different migration kinetics of faceted interphase boundaries under the Kurdjumov–Sachs and the Nishiyama–Wasserman orientation relationships. This study revealed the mechanisms and kinetics of complex structure transition during a b.c.c.–f.c.c. massive phase transformation and can shed some light on the process of solid phase transformations.

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Phase-field crystal approach for modeling the role of microstructure in multiferroic composite materials

Abstract: This paper introduces a phase-field crystal (PFC) approach that couples the atomic-scale PFC density field to order parameters describing ferromagnetic and ferroelectric ordering, as well to a solute impurity field. This model extends the magnetic PFC model introduced by Faghihi et al.

Cited by 36 publications

References 55 publications

Magnetically induced/enhanced coarsening in thin films

Magnetically induced/enhanced coarsening in thin films

Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation

Atomic structures and migration mechanisms of interphase boundaries during body- to face-centered cubic phase transformations

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