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Home  >  Volume 43

45. Ground State Properties of RU3-XMXSC (M = Mg, TI, V, Zr) Phases BY Popoola A. I. and Odusote Y. A.JNAMP Vol. 43,(Sept. and Nov., 2017), pp 333 – 340
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First-principle calculations have been performed to investigate the phase stability of Ru3Sc.  The adopted structure is the Cu3Au (L12) in the Ru3-xMxSc (M = Mg, Ti, V, Zr) stoichiometry. The electronic structure and the elastic properties were investigated. The electronic structure result shows that Ti, V and Zr but not Mg should be beneficial at stabilizing Ru3Sc to the L12 at ground state. Ru3Sc could become elastically unstable when about 66% at. ofRu is substituted with V. The strength of Ru3Sc is predicted to improve only when about 66% at. ofRu  is substituted with Zr. Rigidity and ductility should improve when Ru is substituted with V, Ti and Zr. Overall, Zr is predicted with highest potential for strength, rigidity and ductility improvements in Ru3Sc.

Keywords: Ruthenium, Vanadium, Titanium, Zirconium, Density of States, Phase stability