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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