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Published byHector Harris Modified over 9 years ago
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Ideal strength of bcc nonmagnetic V-based random alloys from first- principles theory Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Börje Johansson, and Levente Vitos
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an inherent property of a material one of few mechanical properties that can be calculated from first principles
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[001] [110] [111] Basic unit cell along different deformation directions Bain path (bct) fcc orthorhombic deformation bcc
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Ideal strength of V along tetragonal and orthorhombic deformation paths [001]
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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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[001] [111] Y. L. Liu, et al., J. Nucl. Mater. 416, 345 (2011). Structural energy difference and ideal strength
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Ideal strength of V-based alloys
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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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[001]
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