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