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- Title
The Structural, Elastic and Electronic Properties of Ni<sub>3−x</sub>Cu<sub>x</sub>Sn<sub>4</sub> (x = 0, 0.5, 1 and 1.5) Intermetallic Compounds via Ab Initio Calculations.
- Authors
Zhang, Wei Wei; Ma, Yong; Zhou, Wei; Wu, Ping
- Abstract
With the ab initio calculations, the effects of Cu addition on the structural, elastic and electronic properties of intermetallic compound (IMC) Ni3Sn4 have been systematically investigated. The calculated formation heat indicates that Cu atoms preferentially occupy Ni 4i sites to form thermodynamically stable Ni3−xCuxSn4 (x = 0, 0.5, 1 and 1.5) compounds. Variation of lattice constants reveals the directional discrepancy of atomic bonding in (Ni,Cu)3Sn4 and the Zener anisotropy is refined by 13.4% after 21.4 at.% Cu addition. The polycrystalline elastic properties show a decreased tendency after Cu addition. However, the anisotropy of Young's modulus and shear modulus in different crystal directions is effectively weakened in Cu doped IMCs. Both the density of states and electron density distribution indicate that Cu dopants will bond with Ni and Sn atoms, which influences the elastic amplitude and anisotropy of crystals.
- Subjects
INTERMETALLIC compounds; ANISOTROPY; ZENER effect; ELASTICITY; ELASTIC properties of metals; AB initio quantum chemistry methods; ELECTRON density
- Publication
Journal of Electronic Materials, 2019, Vol 48, Issue 7, p4533
- ISSN
0361-5235
- Publication type
Article
- DOI
10.1007/s11664-019-07239-x