Concentration-dependent crystal structure, elastic constants and electronic structure of Zr_xTi_1-x alloys under high pressure

Abstract

The physical properties of Zr_xTi_1-x (x = 0.0, 0.33, 0.5, 0.67, 0.75 and 1.00) alloys were simulated by virtual crystal approximation (VCA) methods which is generally used for disordered solid solutions modeling. The elastic constant, electronic structure and thermal Equation of state (EOS) of disordered Zr_xTi_1-x alloys under pressure are investigated by plane-wave pseudo-potential method. Our simulations reveal increasement of variations of the calculated equilibrium volumes and decreasement of Bulk modulus as a function of the alloy compositions. Lattice parameters a and c of alloys with different Zr concentrations decrease linearly with pressure increasing, but the c/avalues are increasing as pressure increases, indicating no phase transitions under pressure from 0 GPa to 100 GPa. The elastic constants and the Bulk modulus to the Shear modulus ratios (B/G) indicate good ductility of Zr, Zr_0.33Ti_0.67, Zr_0.5Ti_0.5, Zr_0.75Ti_0.25 and Ti, but the Zr_0.67Ti_0.33 alloy is brittle under 0 K and 0 GPa. The metallic behavior of these alloys was also proved by analyzing partial and total DOS.

Graphical abstract

Keywords

dalloy / density functional theory / virtual crystal approximation (VCA) / mechanics / elastic properties

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