First-principles study of point defects in C14 MgZn2 Laves phase
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- 作者：Lin Shaoa ; Tao-Tao Shia ; Jie Zhenga ; Hai-Chen Wanga ; Xiong-Ze Pana ; Bi-Yu Tanga ; b ; tangbiyu@gxu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Intermetallics ; Point defects ; Defect formation energy ; Vibration free-energy ; Atomic geometry ; Electronic properties
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：5 January 2016
- 年：2016
- 卷：654
- 期：Complete
- 页码：475-481
- 全文大小：1801 K
文摘
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Defect formation energy depends sensitively on the environment conditions.
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Incorporation of lattice vibrations results in obvious temperature effect.
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The point defect of Mg-rich side in MgZn2 is double at low temperature.
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The anti-site defects are energetically favored over vacancies at high temperature.
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The present study completely explains the different experimental observations.