Structure phase transition and elastic properties of hafnium: First-principles study

Yanjun Hao, Jun Zhu, Lin Zhang, Haisheng Ren, Jianying Qu

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


The projector augmented wave method is used within the Perdew-Burke- Ernzerhof form of generalized gradient approximation to investigate the effect of hydrostatic pressure on the structures of hafnium metal. The obtained phase transformation pressures and the elastic constants at zero pressure are in excellent agreement with the experimental values. The elastic constants of -Hf under high pressures are predicted for the first time. We find that the modulus and the averaged aggregate wave velocities increase monotonically with increasing pressure. The Debye temperature of -Hf is also calculated at different pressures. The obtained result is well-consistent with the available experimental data.

Original languageEnglish (US)
Pages (from-to)61-69
Number of pages9
JournalPhilosophical Magazine Letters
Issue number1
StatePublished - Jan 2011
Externally publishedYes

Bibliographical note

Funding Information:
We acknowledge the support for this study by the Fundamental Research Funds for the Central Universities (2009SCU11124) and the National Key Laboratory Fund for Shock Wave and Detonation Physics Research (9140C6701010901).


  • Hf
  • density functional theory
  • elastic properties
  • phase transition


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