论文标题
在多麦巴条件下液态金属状态和结构的第一原理方程
First-principles Equations of State and Structures of Liquid Metals in Multi-megabar Conditions
论文作者
论文摘要
极端压力和温度下的液体金属对高压社区普遍感兴趣。基于密度功能理论分子动力学，我们在1.5---5兆巴条件下对状态方程（EOS）和四个金属（Cu，Fe，PB和SN）的结构进行第一些初步研究四个系统。我们发现与FE相比，CU的熔化温度高1000--2000 K，并显示出相似的克拉普隆斜率。我们的结构，协调数和扩散性分析表明，所有四种液体金属形成了相似的简单封闭结构。我们的结果为EOS发育和金属在其液态状态和动态压缩下的结构设定了理论基准。
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and structures of four metals (Cu, Fe, Pb, and Sn) at 1.5--5 megabar conditions and 5$\times10^3$--4$\times10^4$ K. Our first-principles EOS data enable evaluating the performance of four EOS models in predicting Hugoniot densities and temperatures of the four systems. We find the melting temperature of Cu is 1000--2000 K higher and shows a similar Clapeyron slope, in comparison to those of Fe. Our structure, coordination number, and diffusivity analysis indicates all the four liquid metals form similar simple close-packed structures. Our results set theoretical benchmarks for EOS development and structures of metals in their liquid states and under dynamic compression.
