title: Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K.
abstract: 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.
authors.affiliation: 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.
authors.forename: Krista G
authors.identifier: http://orcid.org/0000-0002-0797-951X
authors.initials: KG
authors.lastname: Steenbergen
authors.affiliation: 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.
authors.forename: Elke
authors.initials: E
authors.lastname: Pahl
authors.affiliation: 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.
authors.forename: Peter
authors.initials: P
authors.lastname: Schwerdtfeger