Ideal strength of bcc nonmagnetic V-based random alloys from first-

principles theory

Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Börje Johansson, and Levente Vitos

an inherent property of a material

one of few mechanical properties that can be calculated from first principles

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Basic unit cell along different deformation directions

Bain path (bct)fcc

orthorhombic deformation

bcc

Ideal strength of V along tetragonal and orthorhombic deformation paths

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205.3GPa

101.4GPa

200GPa [001]110GPa [111]

Ideal strength and Young’s modulus of V in different directions

X.Q. Li, et al., PRB. 86, 014105 (2012).

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Y. L. Liu, et al., J. Nucl. Mater. 416, 345 (2011).

Structural energy difference and ideal strength

Ideal strength of V-based alloys

Density of states

Bcc ground states DOS, The curves of V-10Cr and V-10Ti are almost rigid band shift

(nonmagnetic, LSDA, S. Schönecker, PhD thesis)

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Thank you for your attention!