Applied Physics Letters · 2009 · 26 citations · 23 references
Natural SciencesMaterials SciencePhysicsComputational Materials ScienceMaterials PhysicsSolid State PhysicsAb Initio MethodsAlloy DesignAlloy ThermodynamicsAlloysElectronic Structure Of SolidsMetalsConcentrationElastic ConstantsElectronic Phase TransitionsElectronic TransitionsFermi LevelFermi SurfaceNi-al AlloysTopological Phase Transitions
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 C11 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.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16