论文标题
合奏理论预测的钨的状态方程
Equation of state for tungsten predicted by ensemble theory
论文作者
论文摘要
首次通过直接积分方法（DIA）和原子的相互作用来求解分区函数，从而预测BCC钨的状态方程（EOS）在300 K（或3000 K）处的最高1000 GPA（或300 GPA）的状态方程。与室温（或1673 K）最高150 GPA（或35 GPA）的静态压缩下的可用实验相比，所有计算的结果均在实验不确定性之内。此外，执行了相同的程序，以研究高达400 GPA和10000 K的EOS上的冲击波实验，计算出的平均压力仅偏离实验测量值仅为2.0％。这些事实表明，EOS的DIA的其他计算结果是可靠的，DIA作为通用方法，无需任何人工参数，可以广泛应用于在各种条件下的各种材料的EOS。
Equation of state (EOS) for bcc tungsten at 300 K (or 3000 K) up to 1000 GPa (or 300 GPa) was predicted for the first time by solving the partition function via a direct integral approach (DIA) with ab initio calculations of the atoms' interactions. Compared with available experiments under static compressions up to 150 GPa (or 35 GPa) for room temperature (or 1673 K), all the calculated results are within the experimental uncertainty achieved very recently. Furthermore, the same procedure was performed to investigate the shock wave experiments on the EOS up to 400 GPa and 10000 K, and the calculated average pressure deviates the experimental measurements by only 2.0%. These facts suggest that the other calculated results of DIA for the EOS are reliable, and DIA as a universal method without any artificial parameters could be widely applied to predict EOS of various materials under various conditions.
