Article ID Journal Published Year Pages File Type
1563138 Computational Materials Science 2009 11 Pages PDF
Abstract

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.

Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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