1811 Ab-initio Lattice Instability Analysis on Ni and Ni_3Al Single Crystals under Pure Shear

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  • 1811 NiおよびNi_3Al単結晶の第一原理格子不安定解析 : 単純せん断(J06-2 マイクロ・ナノ構造と特性評価,J06 計算マイクロ・ナノメカニクス)

Abstract

The "ideal strengths" of Ni and Ni_3Al single crystals under [100] (001) shear are discussed from the viewpoint of the lattice instability. Change in the elastic stiffness coefficient under shear is calculated by using the Vienna Ab-initio Simulation Package (VASP) with the generalized gradient approximation (GGA) and ultrasoft psudopotentials, and stability of lattices are evaluated on the basis of their positiveness. Both Ni and Ni_3Al become unstable at the strain of 0.21. We added these results to the "yield curve" of Ni and Ni_3Al against uniaxial tension/compression and hydrostatic tension, proposed in our previous study.

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