First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy
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- 作者：A. Landa ; landa1@llnl.gov" class="auth_mail" title="E-mail the corresponding author ; P. Sö ; derlind
- 关键词：Transition metals ; Phase stability ; Alloys ; Phonons ; Density-functional theory
- 刊名：Journal of Alloys and Compounds
- 出版年：2017
- 出版时间：5 January 2017
- 年：2017
- 卷：690
- 期：Complete
- 页码：647-651
- 全文大小：764 K
文摘
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We explain by first-principles theory the phase stability of Nb90Zr10 alloy.
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We present calculated phonon dispersions for bcc Nb90Zr10 alloy at 50 GPa.
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We predict pressure induced mechanical instability of bcc Nb90Zr10 alloy that will prevail significant heating.