Lattice parameters and equation of state of Cd and Hg at high pressure: A first-principles investigation
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- 作者：Vinayak Mishraa ; vinayakm@barc.gov.in" class="auth_mail" title="E-mail the corresponding author ; Jyoti Gyanchandanib ; Shashank Chaturvedia ; chats@barc.gov.in" class="auth_mail" title="E-mail the corresponding author
- 关键词：Elements ; Ab initio calculations ; Crystal structure ; Equation-of-state ; Phase transitions
- 刊名：Journal of Physics and Chemistry of Solids
- 出版年：2016
- 出版时间：March 2016
- 年：2016
- 卷：90
- 期：Complete
- 页码：93-99
- 全文大小：635 K
文摘
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Anomalies found in high P c/a ratios of HCP Cd, consistent with experimental results.
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High pressure lattice parameters of BCT Hg calculated for first time.
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Phase transition pressures of Hg calculated for first time using FPLAPW method.
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Elastic constants of BCT and HCP Hg calculated for first time.
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Mechanical stability of BCT and HCP Hg at various pressures discussed for first time.