论文标题
$β$ - titanium掺杂痕量过渡金属元件的结构和性能：密度功能理论研究
Structures and Properties of $β$-Titanium Doping Trace Transition Metal Elements: a Density Functional Theory Study
论文作者
论文摘要
我们系统地计算ti $ _ {0.98} $ x $ _ {0.02} $系统的结构，形成焓，形成的自由能，弹性常数和电子结构。关于$β$ titanium的稳定性机制。根据我们的计算，形成焓和自由能的结果表明，添加痕迹X对$β$ - titanium的热力学稳定性有益。这种行为由状态密度（DOS）很好地解释。 However, the tetragonal shear moduli of Ti$_{0.98}$X$_{0.02}$ 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.
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ 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 Ti$_{0.98}$X$_{0.02}$ 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.
