• Corpus ID: 211010816

High-efficiency calculation of elastic constants enhanced by the optimized strain-matrix sets

  title={High-efficiency calculation of elastic constants enhanced by the optimized strain-matrix sets},
  author={Zhong-Li Liu},
  journal={arXiv: Materials Science},
  • Zhong-Li Liu
  • Published 31 January 2020
  • Materials Science, Physics
  • arXiv: Materials Science
Elastic constants are of fundamental importance to multi-discipline and engineering. Although the stress-strain method is computationally expensive based on the density functional theory, it is much easier and straightforward to implement. Especially at high pressure, it does not need complex pressure corrections like the energy-strain method. We here report the optimized high-efficiency strain-matrix sets (OHESS) used in the stress-strain method to determine the full second-order elastic… 
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