Ab initio Calculations of Elastic Constants of Superalloys
作者： Eyvaz I. Isaev , Alena V. Ponomareva , Ivan D. Bleskov , Yuri Kh. Vekilov
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摘要: Using the-state-of-the-art ab initio method we have studied elastic constants of alloys potentially interesting for high temperature applications. We shown that Cr substitutes the Al sublattice in B2 NiAl at concentration up to 40 at. %, but higher content it prefers Ni-sublattice. Alloying with yields reduced strength improves ductility alloys. W which sublattice, leads a strong decrease shear modulus, and near 50 % alloy becomes mechanically unstable as constant C' is negative. This agreement our phonon calculations where found soft modes along [110] direction NiW. According (Ru,Ni)Al modulus almost Ni, Ni concentrations drastically reduced. changes properties (Ru–X)Al are due electronic topological transitions.
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