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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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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.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|June 13, 2015
PubMed
Summary
This summary is machine-generated.

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.

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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.