First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2

M. Tang, Z. C. Rong, F. X. Li, J. H. Yi, J. Eckert, Y. C. Liu

Research output: Contribution to journalArticleResearchpeer-review

Original languageEnglish
Article number113304
JournalComputational & theoretical chemistry
Publication statusPublished - Aug 2021

Bibliographical note

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© 2021 Elsevier B.V.


  • Elastic properties
  • First-principles
  • Pressure
  • Thermal properties
  • ZrAl structure

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