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Title: 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:
 [1];  [1];  [1];  [1]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); Argonne National Lab. (ANL), Argonne, IL (United States); National Science Foundation (NSF)
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. doi: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. doi: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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

TABLE I TABLE I: Equation of state parameters of bcc and fcc lithium.

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Works referenced in this record:

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.