Ideal strength of random alloys from first principles

QC 20130730
The all-electron exact muffin-tin orbitals method in combination with the coherent-potential approximation 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 strengths 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 of Tc is 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.

Schönecker, StephanKTH,Tillämpad materialfysik(Swepub:kth)u1la2gl0 (författare)
Zhao, Jijun (författare)
Johansson, BörjeUppsala universitet,KTH,Tillämpad materialfysik,Materialteori(Swepub:uu)borjejs (författare)
Vitos, LeventeUppsala universitet,KTH,Tillämpad materialfysik,Materialteori(Swepub:uu)lvi21721 (författare)
KTHTillämpad materialfysik (creator_code:org_t)

Ingår i:Physical Review B. Condensed Matter and Materials Physics: American Physical Society87:21, s. 214203-1098-01211550-235X

Av författaren/redakt...: Li, Xiaoqing; Schönecker, Step ...; Zhao, Jijun; Johansson, Börje; Vitos, Levente

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