B2-NiAl晶体Cr微合金化力学效应理论研究.

Based on virtual crystal potential function (VCA) approximation, this paper uses the first principle pseudopotential plane wave method of density functional theory to comparatively analyze impacts of different Cr microalloying concentrations x= Q 1.0%，atomic percentage, the same below) on B2 NiAl Cauchy pressure parameter，and crystal elastic constant C44，shear modulus G and G/Bo ratio, elastic modulus E. The results of micro electron energy density analysis indicate that the shear modulus G and elastic modulus E of pure NiAl crystal material can be significantly improved by Cr atom replacing Ni atom or A1 atom，but it's not conducive to improve its ductility. It is found that the synergistic effect of Cr atoms and the point defect structure in the crystal can improve the ductility of the crystal, and the A1 site in the Ni inversion structure is replaced by Cr atoms, and the alloying concentration x = Q、9%，the effect is particularly obvious. [ABSTRACT FROM AUTHOR]