First-principles study of phase stability and elastic properties of binary Ti-xTM (TM = V,Cr,Nb,Mo) and ternary Ti-15TM-yAl alloys

Abstract

The phase stability and elastic property of binary Ti-xTM (TM=V, Cr, Nb, Mo) and ternary Ti-15TM-yAl alloys are investigated systematically by using a first-principles method. The coherent potential approximation is employed to describe the random distribution of the alloying atoms in the alloys. We show that the transition metal (TM) elements V, Cr, Nb, Mo increase the elastic stability of the β phase but decreases that of the α phase. The polycrystalline bulk modulus of the α phase increases with the concentration of the TM alloying elements whereas the Young's modulus and shear modulus are weakened. For the β phase, all the polycrystalline elastic moduli hardens with the addition of the TM alloying elements. The influence of the simple metal (SM) element Al on the elastic properties is much weaker than the TM ones. The TM alloying elements increase the stability of the β relative to the α and ω phases. Al stabilizes significantly the β phase over the ω phase. Our calculations suggest that the d electron density dominates the elastic modulus but not the relative phase stability. The interaction between the TM and SM alloying elements in titanium alloys matters to the relative stability.