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Title: Ab initio simulations of the dynamic ion structure factor of warm dense lithium

Abstract

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible target inhomogeneities on x-ray scattering spectra.

Authors:
 [1];  [2];  [3];  [4]
  1. Univ. Rostock, Rostock (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Univ. Rostock, Rostock (Germany); Tanta Univ., Tanta (Egypt)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. Univ. Rostock, Rostock (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Lab. (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
OSTI Identifier:
1360751
Alternate Identifier(s):
OSTI ID: 1350155
Grant/Contract Number:
AC02-76SF00515; SFB 652; FSP 302; FWP 100182
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Witte, B. B. L., Shihab, M., Glenzer, S. H., and Redmer, R.. Ab initio simulations of the dynamic ion structure factor of warm dense lithium. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.144105.
Witte, B. B. L., Shihab, M., Glenzer, S. H., & Redmer, R.. Ab initio simulations of the dynamic ion structure factor of warm dense lithium. United States. doi:10.1103/PhysRevB.95.144105.
Witte, B. B. L., Shihab, M., Glenzer, S. H., and Redmer, R.. Thu . "Ab initio simulations of the dynamic ion structure factor of warm dense lithium". United States. doi:10.1103/PhysRevB.95.144105. https://www.osti.gov/servlets/purl/1360751.
@article{osti_1360751,
title = {Ab initio simulations of the dynamic ion structure factor of warm dense lithium},
author = {Witte, B. B. L. and Shihab, M. and Glenzer, S. H. and Redmer, R.},
abstractNote = {Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible target inhomogeneities on x-ray scattering spectra.},
doi = {10.1103/PhysRevB.95.144105},
journal = {Physical Review B},
number = 14,
volume = 95,
place = {United States},
year = {Thu Apr 06 00:00:00 EDT 2017},
month = {Thu Apr 06 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 4works
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