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 adding trace 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 doping with trace transition metal X is unstable in the ground state.
@article{arxiv.2004.13950,
title = {Structures and Properties of $\beta$-Titanium Doping Trace Transition Metal Elements: a Density Functional Theory Study},
author = {Jia Song and Luyu Wang and Liang Zhang and Kaiqi Wu and Wenheng Wu and Zhibin Gao},
journal= {arXiv preprint arXiv:2004.13950},
year = {2020}
}