The melting point of lithium: an orbital-free first-principles molecular dynamics study
Abstract
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES)
- OSTI Identifier:
- 1390521
- Grant/Contract Number:
- SC0008598
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Molecular Physics
- Additional Journal Information:
- Journal Volume: 111; Journal Issue: 22-23; Journal ID: ISSN 0026-8976
- Publisher:
- Taylor & Francis
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; orbital-free density functional theory; molecular dynamics; melting temperature; liquid lithium; superheating effect
Citation Formats
Chen, Mohan, Hung, Linda, Huang, Chen, Xia, Junchao, and Carter, Emily A. The melting point of lithium: an orbital-free first-principles molecular dynamics study. United States: N. p., 2013.
Web. doi:10.1080/00268976.2013.828379.
Chen, Mohan, Hung, Linda, Huang, Chen, Xia, Junchao, & Carter, Emily A. The melting point of lithium: an orbital-free first-principles molecular dynamics study. United States. https://doi.org/10.1080/00268976.2013.828379
Chen, Mohan, Hung, Linda, Huang, Chen, Xia, Junchao, and Carter, Emily A. 2013.
"The melting point of lithium: an orbital-free first-principles molecular dynamics study". United States. https://doi.org/10.1080/00268976.2013.828379. https://www.osti.gov/servlets/purl/1390521.
@article{osti_1390521,
title = {The melting point of lithium: an orbital-free first-principles molecular dynamics study},
author = {Chen, Mohan and Hung, Linda and Huang, Chen and Xia, Junchao and Carter, Emily A.},
abstractNote = {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.},
doi = {10.1080/00268976.2013.828379},
url = {https://www.osti.gov/biblio/1390521},
journal = {Molecular Physics},
issn = {0026-8976},
number = 22-23,
volume = 111,
place = {United States},
year = {Sun Aug 25 00:00:00 EDT 2013},
month = {Sun Aug 25 00:00:00 EDT 2013}
}
Web of Science
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