Structural, mechanical, thermo-physical and electronic properties of η‿/span>-(CuNi)6Sn5 intermetallic compounds: First-principle calculations
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- 作者：Jian Yang ; Jihua Huang ; jhhuang62@sina.com" class="auth_mail" title="E-mail the corresponding author ; Dongyu Fan ; Shuhai Chen ; Xingke Zhao
- 关键词：Intermetallic compounds ; Mechanical properties ; Thermo-physical properties ; Electronic properties ; First-principle calculations
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 May 2016
- 年：2016
- 卷：1112
- 期：Complete
- 页码：53-62
- 全文大小：2666 K
文摘
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All η′-(CuNi)6Sn5 intermetallic compounds were researched.
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The influence of Ni atom doping position was considered and discussed.
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Structural, mechanical, thermo-physical and electronic properties were all investigated.
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Uneven distribution of Young's modulus at (001) planes is the main reason for anisotropy.
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Ni s and Ni p states can replace Cu s and Cu p states to hybridize with Sn s states at −7.98 eV.