Structures and Properties of β-Titanium Alloys Doped with Trace Transition Metals: A Density Functional Theory Study

Authors:
Publisher website
Google Scholar
Abstract
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti0.98X0.02 system by density functional theory (DFT) simulations to explore the effect of transition metal X (X = Ag, Cd, Co, Cr, Cu, Fe, Mn, Mo, Nb, Ni, Pd, Rh, Ru, Tc, and Zn) on the stability mechanism of β-titanium. Based on our calculations, the results of formation enthalpy and free energy show that the adding small amounts of X is beneficial to the thermodynamic stability of β-titanium. This behavior is well explained by the density of state (DOS). However, the tetragonal shear moduli of Ti0.98X0.02 systems are negative, indicating that β-titanium doping with a low concentration of X is still elastically unstable at 0 K. Therefore, we theoretically explain that β-titanium doped with trace transition metal X is unstable in the ground state.

This publication has 33 references indexed in Scilit: