Abstract
Abstract The effect of substitutional alloying of Re on elastic properties of B2 NiAl has been studied using first-principles electronic-structure calculations by the exact muffin-tin orbitals method and the coherent potential approximation. Our calculations have shown that elastic constants C 12 , C 44 and bulk modulus B of (Ni 1− x Re x )Al alloys increase with Re composition almost linearly, but concentration dependence of elastic constants C 11 , Young modulus E , shear modulus G , G / B ratio and the Cauchy pressure P C is strongly nonmonotonously and has peculiarities near the concentration x = 30 at.% Re. Analyzing the density of states and Fermi surface sections we have a direct connection between the behavior of the elastic constants of (Ni 1− x Re x )Al alloys and changes in the interatomic bonding and Fermi surface topology.
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