Ning Bo-Yuan
Institute of Modern Physics, Fudan University, Shanghai 200433, People's Republic of China.
Applied Ion Beam Physics Laboratory, Fudan University, Shanghai 200433, People's Republic of China.
J Phys Condens Matter. 2022 Oct 28;34(50). doi: 10.1088/1361-648X/ac9bbf.
Recently, we put forward a direct integral approach to solve the partition function with ultrahigh efficiency and precision, which enables the rigorous ensemble theory to investigate phase behaviors of realistic condensed matters and has been successfully applied to the phase transition of vanadium metal (Ning2022425404). In this work, the approach is applied to the structural phase transitions of zirconium metal under compressions up to 160 GPa and ultrahigh calculation precision is achieved. For the obtained equation of state with pressure over 40 GPa, the deviations from latest experiments are within0.7%and the computed transition pressure ofα→ωis 6.93 GPa, which is about five times larger than previous theoretical predictions and in excellent agreement with the measured range of 5-15 GPa. Our results support the argument that there is no existence of the isostructural phase transition of Zr metal that was asserted by recent experimental observations.
最近，我们提出了一种直接积分方法，能够以超高的效率和精度求解配分函数，这使得严格的系综理论能够用于研究实际凝聚态物质的相行为，并且该方法已成功应用于钒金属的相变（Ning2022425404）。在这项工作中，该方法被应用于高达160 GPa压力下锆金属的结构相变，并实现了超高的计算精度。对于得到的压力超过40 GPa的状态方程，与最新实验的偏差在0.7%以内，计算得到的α→ω相变压力为6.93 GPa，约为先前理论预测值的五倍，与5 - 15 GPa的测量范围高度吻合。我们的结果支持了最近实验观察所断言的锆金属不存在同结构相变这一观点。
