The melting point of lithium: an orbital-free first-principles molecular dynamics study

被引：44

作者：

Chen, Mohan ^{[1
]}

Hung, Linda ^{[2
]}

Huang, Chen ^{[3
]}

Xia, Junchao ^{[1
]}

Carter, Emily A. ^{[1
,4
,5
]}

机构：

[1] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA

[2] CNRS, CEA DSM, Lab Solides Irradies Ecole Polytech, F-91128 Palaiseau, France

[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA

[4] Princeton Univ, Andlinger Ctr Energy & Environm, Princeton, NJ 08544 USA

[5] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA

来源：

MOLECULAR PHYSICS | 2013年 / 111卷 / 22-23期

关键词：

orbital-free density functional theory; molecular dynamics; melting temperature; liquid lithium; superheating effect; KINETIC-ENERGY FUNCTIONALS; TRANSFERABLE LOCAL PSEUDOPOTENTIALS; DENSITY FUNCTIONALS; LIQUID INTERFACE; ALUMINUM; SIMULATIONS; METALS; TEMPERATURE; POTENTIALS; SODIUM;

D O I：

10.1080/00268976.2013.828379

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The melting point of liquid lithium near zero pressure is studied with large-scale orbital-free first-principles molecular dynamics (OF-FPMD) in the isobaric-isothermal ensemble. We adopt the Wang-Govind-Carter (WGC) functional as our kinetic energy density functional (KEDF) and construct a bulk-derived local pseudopotential (BLPS) for Li. Our simulations employ both the heat-until-melts' method and the coexistence method. We predict 465 K as an upper bound of the melting point of Li from the heat-until-melts' method, while we predict 434 K as the melting point of Li from the coexistence method. These values compare well with an experimental melting point of 453 K at zero pressure. Furthermore, we calculate a few important properties of liquid Li including the diffusion coefficients, pair distribution functions, static structure factors, and compressibilities of Li at 470 K and 725 K in the canonical ensemble. Our theoretically-obtained results show good agreement with known experimental results, suggesting that OF-FPMD using a non-local KEDF and a BLPS is capable of accurately describing liquid metals.

引用

页码：3448 / 3456

页数：9

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