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Updated: Apr 10, 2026
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High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
22.2K
Phase-field crystal model for a diamond-cubic structure
V W L Chan1, N Pisutha-Arnond2, K Thornton1
1Materials Science and Engineering Department, University of Michigan, Ann Arbor, Michigan 48109, USA.
Summary
A new phase-field crystal model stabilizes a body-centered cubic (dc) structure using a two-body direct correlation function. This model accurately predicts solid-liquid interfacial energies, crucial for materials science applications.
Area of Science:
- Materials Science
- Computational Physics
- Crystallography
Background:
- Phase-field crystal (PFC) models are powerful tools for simulating materials at atomic scales.
- Accurate modeling of crystal structures and their interfaces is essential for predicting material properties.
- Previous PFC models have limitations in stabilizing specific crystal structures like the body-centered cubic (dc) structure.
Purpose of the Study:
- To develop a stable structural phase-field crystal model for the body-centered cubic (dc) structure.
- To investigate the relationship between model parameters and solid-liquid interfacial energies.
- To provide a framework for parametrizing PFC models using experimental or atomistic data.
Main Methods:
- Developed a PFC model incorporating a two-body direct correlation function (DCF) approximated by two Gaussian functions in Fourier space.
- Calculated the phase diagram, including a dc-liquid phase coexistence region.
- Analyzed the energies of solid-liquid interfaces along different crystallographic directions ([100], [110], [111]).
Main Results:
- Successfully stabilized a dc structure within the phase-field crystal framework.
- Established quantitative relationships between interfacial energy and model parameters (temperature parameter, DCF peak widths).
- Demonstrated that interfacial energy depends on temperature via a Gaussian function and on peak widths via an inverse power law.
Conclusions:
- The developed PFC model provides a stable representation of the dc structure.
- The derived relationships enable accurate parametrization of the model to match known solid-liquid interfacial energies.
- This work facilitates the application of PFC models in predicting and designing materials with specific interfacial properties.
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