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Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K
Krista G Steenbergen1, Elke Pahl1, Peter Schwerdtfeger1
1Centre 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.
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.
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