论文标题
压力诱导的锆的结构相变：基于统计集成理论的AB启动研究
Pressure-induced structural phase transitions of zirconium: An ab initio study based on statistical ensemble theory
论文作者
论文摘要
从合奏理论的角度研究了在室温下最高$ 160 $ GPA的纯锆金属在压缩下的结构相行为，在这些方法中，我们最近提出的使用\ emph {ab intio}精度解决了分区函数。派生的Gibbs自由能被用作确定相变和$α\rightarrowΩ\rightArrowβ$的计算过渡压力的非常标准，分别为$ 6.93 $和$ 24.83 $ GPA，前者迄今为止唯一与我们最良好的实验性测量同意的唯一一致的是，这是唯一的一致性。在整个研究的压力范围内，获得的无参数状态方程与最新实验的无参数方程之间的差异小于$ 1.5 \％$之间的差异，尤其是在$ 40 $ 40 $ GPA超过$ 40 $ gpa时，尤其是在0.7 \％以内通过我们的定量比较与$ 0 $ k的结果，确认对相位稳定性并非繁琐。
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method with \emph{ab initio} precision. The derived Gibbs free energy is employed as the very criterion to determine phase transitions and the calculated transition pressures of the $α\rightarrowω\rightarrowβ$ are $6.93$ and $24.83$ GPa respectively, the former one of which is so far the only theoretical result agreeing with multiple experimental measurements to our best knowledge. The differences between the obtained parameter-free equation of state and those from latest experiments are less than $1.5\%$ in the whole studied pressure range, and particularly, within $0.7\%$ when the applied pressure exceeds over $40$ GPa, the coincidence of which makes us support the argument that the previously observed anharmonicity-driven isostructural phase transition does not exist in the $β$-phase even though the thermal effects at room temperature are confirmed to be nontrivial to the phase stability by our quantitative comparisons with the results at $0$K.
