Structural, elastic and electronic properties of intermetallics in the Pt–Sn system: A density functional investigation

The structural, elastic and electronic properties of intermetallics in the Pt–Sn binary system are investigated using first-principles calculations based on density functional theory (DFT). The polycrystalline elastic properties are deduced from the calculated single-crystal elastic constants. The e...

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Bibliographic Details
Published in:Computational materials science 2009-10, Vol.46 (4), p.921-931
Main Authors: Zhou, Wei, Liu, Lijuan, Li, Baoling, Wu, Ping, Song, Qinggong
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Elasticity
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Exact sciences and technology
First principles calculations
Intermetallics
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Other metals and alloys
Physics
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Summary:The structural, elastic and electronic properties of intermetallics in the Pt–Sn binary system are investigated using first-principles calculations based on density functional theory (DFT). The polycrystalline elastic properties are deduced from the calculated single-crystal elastic constants. The elastic anisotropy of these intermetallics is analyzed based on the directional dependence of the Young’s modulus and its origin explained based on the electronic nature of the crystals. All the Pt–Sn intermetallics investigated are found to be mechanically stable, ductile and metallic, and some of them show high elastic anisotropy.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2009.04.044