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

Chen, Mohan; Hung, Linda; Huang, Chen; Xia, Junchao; Carter, Emily A.

doi:10.1080/00268976.2013.828379

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

Journal Article · Sun Aug 25 00:00:00 EDT 2013 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2013.828379· OSTI ID:1390521

Chen, Mohan ^[1]; Hung, Linda ^[2]; Huang, Chen ^[3]; Xia, Junchao ^[1]; Carter, Emily A. ^[4]

Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
Ecole Polytechnique Federale Lausanne, Palaiseau (France). Lab. of Irradiated Solids
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division
Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering, Andlinger Center for Energy and the Environment, Program in Applied and Computational Mathematics

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. Here, 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. This 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.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: SC0008598

OSTI ID:: 1390521

Journal Information:: Molecular Physics, Vol. 111, Issue 22-23; ISSN 0026-8976

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 32 works

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

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