Combining phasefield crystal methods with a CahnHilliard model for binary alloys
Abstract
Diffusioninduced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material’s properties. We propose a 2D theoretical framework that couples a CahnHilliard (CH) model, which describes the composition field of a diffusing species, with a phasefield crystal (PFC) model, which describes the hostmaterial lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarsegrained lattice symmetry and distortions on a diffusioninduced phase transition process. In this paper, we demonstrate the working of the CHPFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CHPFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a CahnHilliard type of diffusion and model the accompanying changes tomore »
 Authors:

 Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
 Publication Date:
 Research Org.:
 Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC); EnglishSpeaking Union (ESU)
 OSTI Identifier:
 1433486
 Alternate Identifier(s):
 OSTI ID: 1433279
 Grant/Contract Number:
 SC0002633
 Resource Type:
 Journal Article: Accepted Manuscript
 Journal Name:
 Physical Review E
 Additional Journal Information:
 Journal Volume: 97; Journal Issue: 4; Journal ID: ISSN 24700045
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; 25 ENERGY STORAGE; phase field models; lithium batteries; phase transition; diffusion; grain boundaries; microstructure
Citation Formats
Balakrishna, Ananya Renuka, and Carter, W. Craig. Combining phasefield crystal methods with a CahnHilliard model for binary alloys. United States: N. p., 2018.
Web. doi:10.1103/PhysRevE.97.043304.
Balakrishna, Ananya Renuka, & Carter, W. Craig. Combining phasefield crystal methods with a CahnHilliard model for binary alloys. United States. doi:10.1103/PhysRevE.97.043304.
Balakrishna, Ananya Renuka, and Carter, W. Craig. Mon .
"Combining phasefield crystal methods with a CahnHilliard model for binary alloys". United States. doi:10.1103/PhysRevE.97.043304. https://www.osti.gov/servlets/purl/1433486.
@article{osti_1433486,
title = {Combining phasefield crystal methods with a CahnHilliard model for binary alloys},
author = {Balakrishna, Ananya Renuka and Carter, W. Craig},
abstractNote = {Diffusioninduced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material’s properties. We propose a 2D theoretical framework that couples a CahnHilliard (CH) model, which describes the composition field of a diffusing species, with a phasefield crystal (PFC) model, which describes the hostmaterial lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarsegrained lattice symmetry and distortions on a diffusioninduced phase transition process. In this paper, we demonstrate the working of the CHPFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CHPFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a CahnHilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.},
doi = {10.1103/PhysRevE.97.043304},
journal = {Physical Review E},
issn = {24700045},
number = 4,
volume = 97,
place = {United States},
year = {2018},
month = {4}
}
Web of Science
Works referenced in this record:
Phosphoolivines as PositiveElectrode Materials for Rechargeable Lithium Batteries
journal, April 1997
 Padhi, A. K.
 Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 11881194