Steenbergen Krista G, Pahl Elke, Schwerdtfeger Peter
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study and the Institute of Natural and Mathematical Sciences, Massey University Auckland , Private Bag 102904, 0632 Auckland, New Zealand.
J Phys Chem Lett. 2017 Apr 6;8(7):1407-1412. doi: 10.1021/acs.jpclett.7b00354. Epub 2017 Mar 16.
Using first-principles calculations and the "interface pinning" method in large-scale density functional molecular dynamics simulations of bulk melting, we prove that mercury is a liquid at room temperature due to relativistic effects. The relativistic model gives a melting temperature of 241 K, in excellent agreement with the experimental temperature of 234 K. The nonrelativistic melting temperature is remarkably high at 402 K.
通过在体熔化的大规模密度泛函分子动力学模拟中使用第一性原理计算和“界面钉扎”方法，我们证明汞由于相对论效应在室温下为液态。相对论模型给出的熔化温度为241 K，与234 K的实验温度非常吻合。非相对论熔化温度高达402 K。
