Phase-field crystal simulation facet and branch crystal growth

Chen, Zhi; Wang, Zhaoyang; Gu, Xinrui; Chen, Yufei; Hao, Limei; Wit, Jos de; Kusaka, Jin

doi:10.1007/s00339-018-1800-5

Cited by 11 publications

(7 citation statements)

References 23 publications

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“…We base the following analysis on the one-mode free energy densities given in Eqs. ( 12), (13), and (15). The key adjustable parameter is the stripe-or lamellar-phase density nstripe at the vapor-liquid-ordered phase coexistence.…”

Section: F Liquid-stripe or Liquid-lamellar Coexistencementioning

confidence: 99%

“…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%

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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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Section: F Liquid-stripe or Liquid-lamellar Coexistencementioning

confidence: 99%

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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“…In this work, the crystalline structure is represented by a triangular lattice, which can be constructed by the onemode PFC method given in Elder et al and Chen et al 30,51 The dimensionless free energy functional can be written as…”

Section: One-mode Pfc Modelmentioning

confidence: 99%

“…r is the dimensionless degree of undercooling that can indicate system temperature. The details of the one-mode PFC method can be found in Elder et al, Chen et al, and Hu et al 30,51,52…”

Section: One-mode Pfc Modelmentioning

confidence: 99%

Phase‐field‐crystal study on deformation behavior of nanoscale monocrack system in the ductile‐to‐brittle transition region

2019

Fatigue Fract Eng Mat Struct

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Phase‐field‐crystal method is applied to study deformation behavior in the ductile‐to‐brittle transition region of the nanoscale monocrack system in this work. The influence of temperature, crystal orientation angle, and crack shape on the deformation behavior is investigated. Temperature can induce fracture mode change, while crystal orientation angle and crack shape can only affect the specific evolutionary behavior. In the ductile region, if the orientation of a vertex is approximately aligned with a certain close‐packed direction, crack extends shortly in cleavage mode at this vertex, which means cleavage crack propagation can be promoted in a particular range of crystal orientation angle. Additionally, the influence of crack shape is achieved by varying the orientation relationship between crack and lattice structure. In the brittle region, crystal orientation angle impacts on the specific cleavage evolution process, and crack shape can promote or hinder plastic deformation by affecting stress concentration.

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“…18 The role of anisotropy during the morphological selection of crystal growth has been studied extensively with a focus on thermodynamics and kinetics. [19][20][21][22] Similarly, in experiments, the Hele-Shaw cell was employed to study the formation of dense-branching morphologies and faceted and dendritic crystals. 20,21 Similarly, the phase-field (PF) model has been used to study the formation of dendritic structures using interfacial anisotropy.…”

Section: Introductionmentioning

confidence: 99%