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arXiv · 1302.3042

Ideal strength of random alloys from first-principles theory

Xiaoqing Li·Stephan Schönecker·Jijun Zhao·Börje Johansson·Levente Vitos
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Abstract

The all-electron exact muffin-tin orbitals method in combination with the coherent-potential appproximation has been employed to investigate the ideal tensile strengths of elemental V, Mo solids and V- and Mo-based random solid solutions. The present ideal tensile strengths, calculated assuming isotropic Poisson contraction, are 16.1, 26.7 and 37.6 GPa for bcc V in the [001], [111] and [110] directions, respectively, and 26.7 GPa for bcc Mo in the [001] direction, which are all in good agreement with the available theoretical data. When a few percent Tc is introduced in Mo, it is found that the ideal strength decreases in the [001] direction. For the V-based alloys, Cr increases and Ti decreases the ideal tensile strength in all principal directions. Adding the same concentration of Cr and Ti to V leads to ternary alloys with similar ideal strength values as that of pure V. The alloying effects on the ideal strength is explained using the electronic band structure.

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Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Börje Johansson, Levente Vitos. 2013-02-13. Ideal strength of random alloys from first-principles theory. https://doi.org/10.1103/physrevb.87.214203

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