Mechanical, electronic and thermodynamic properties of Mg2Ca Laves phase under high pressure: A first-principles calculation
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- 作者：Pingli Mao ; pinglimao@yahoo.com" class="auth_mail ; Bo Yu ; Zheng Liu ; Feng Wang ; Yang Ju
- 关键词：First-principles calculation ; Mechanical properties ; Thermodynamic properties ; Electronic structure ; Mg2Ca
- 刊名：Computational Materials Science
- 出版年：1 June 2014
- 年：2014
- 卷：88
- 期：Complete
- 页码：61-70
- 全文大小：1163 K
文摘
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Mechanical properties of Mg2Ca under pressure were predicted for the first time.
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C14-type Mg2Ca had ductile nature in the pressure range of 0–80 GPa.
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Elastic moduli, Cauchy pressure and elastic anisotropy of Mg2Ca were determined.
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Electronic structure and thermodynamic properties of Mg2Ca were studied.