Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

作者：Bleskov I D^*; Smirnova E A; Vekilov Yu Kh; Korzhavyi P A; Johansson B; Katsnelson M; Vitos L; Abrikosov I A; Isaev E I

来源：Applied Physics Letters, 2009, 94(16): 161901.

DOI：10.1063/1.3120543

• ab initio calculations
• aluminium alloys
• elastic constants
• Fermi surface
• nickel alloys
• refractories
• ruthenium alloys
• superalloys

Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1-xNixAl alloys. We have found that the elastic constants C-' and C-11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru-Ni-Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.

• 出版日期2009-4-20