Equation of state and electron localisation in fcc lithium
Abstract
We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.
- Authors:
-
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); Argonne National Lab. (ANL), Argonne, IL (United States)
- OSTI Identifier:
- 1419493
- Alternate Identifier(s):
- OSTI ID: 1421289
- Grant/Contract Number:
- AC02-76SF00515; FWP100182; NA0001974; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 6; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Lithium; localization; high pressure; Equations of state; Electronic structure; Density functional theory; Transition; Crystal structure
Citation Formats
Frost, Mungo, Levitan, Abraham L., Sun, Peihao, and Glenzer, Siegfried. Equation of state and electron localisation in fcc lithium. United States: N. p., 2018.
Web. doi:10.1063/1.5020296.
Frost, Mungo, Levitan, Abraham L., Sun, Peihao, & Glenzer, Siegfried. Equation of state and electron localisation in fcc lithium. United States. https://doi.org/10.1063/1.5020296
Frost, Mungo, Levitan, Abraham L., Sun, Peihao, and Glenzer, Siegfried. Wed .
"Equation of state and electron localisation in fcc lithium". United States. https://doi.org/10.1063/1.5020296. https://www.osti.gov/servlets/purl/1419493.
@article{osti_1419493,
title = {Equation of state and electron localisation in fcc lithium},
author = {Frost, Mungo and Levitan, Abraham L. and Sun, Peihao and Glenzer, Siegfried},
abstractNote = {We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.},
doi = {10.1063/1.5020296},
journal = {Journal of Applied Physics},
number = 6,
volume = 123,
place = {United States},
year = {2018},
month = {2}
}
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TABLE I: Equation of state parameters of bcc and fcc lithium.
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