Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends
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- 作者：S.B. Ramosa ; b ; susana.ramos@fain.uncoma.edu.ar" class="auth_mail" title="E-mail the corresponding author ; N.V. Gonzá ; lez Lemusa ; b ; G.F. Cabezac ; d ; A. Ferná ; ndez Guillermete ; f
- 关键词：Intermetallics compounds ; Ab initio calculations ; Electronic structure ; Thermodynamic properties
- 刊名：Journal of Physics and Chemistry of Solids
- 出版年：2016
- 出版时间：June 2016
- 年：2016
- 卷：93
- 期：Complete
- 页码：40-51
- 全文大小：2379 K
文摘
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A DFT study of cohesive properties of Me–X (Me=Cu,Ni, X=In,Sn) compounds is reported.
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New correlations of cohesive energy and bulk modulus for stable and non-stable phases.
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Electronic density of states and contributions to chemical bonding identified.
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Various effects of Cu/Ni and In/Sn alloying substitutions established and explained.
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A detailed picture of bonding in this class of s–p/d type of compounds is developed.