Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K

作者：Steenbergen Krista G^*; Pahl Elke^*; Schwerdtfeger Peter^*

来源：Journal of Physical Chemistry Letters, 2017, 8(7): 1407-1412.

DOI：10.1021/acs.jpclett.7b00354

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.

• 出版日期2017-4-6