Combined cluster and atomic displacement expansion for solid solutions and magnetism

@article{Garrity2019CombinedCA,
  title={Combined cluster and atomic displacement expansion for solid solutions and magnetism},
  author={Kevin F Garrity},
  journal={Physical Review B},
  year={2019}
}
  • K. Garrity
  • Published 31 July 2018
  • Physics, Materials Science
  • Physical Review B
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a combined cluster expansion and atomic displacement expansion, which we fit to first principles energies, forces, and stresses. We then use the expansion to calculate thermodynamic quantities at nearly first principles levels of accuracy. We demonstrate that… Expand
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