Ideal strength of random alloys from first principles

Li, X. and Schönecker, S. and Zhao, J. and Johansson, B. and Vitos, Levente (2013) Ideal strength of random alloys from first principles. PHYSICAL REVIEW B, 87 (21). ISSN 2469-9950

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Abstract

The all-electron exact muffin-tin orbitals method in combination with the coherent-potential ap- proximation was employed to investigate the ideal tensile strengths of elemental V and Mo solids, and V- and Mo-based random solid solutions. Under uniaxial [001] tensile loading, the ideal tensile strength of V is 11.6 GPa and the lattice fails by shear. Assuming isotropic Poisson contraction, the ideal tensile strength are 26.7 and 37.6 GPa for V in the [111] and [110] directions, respectively. The ideal strength of Mo is 26.7 GPa in the [001] direction and decreases when a few percent Tc are introduced in Mo. 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 are explained using the electronic band structure.

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