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

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.; Redmer, R.

doi:10.1103/PhysRevB.95.144105

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

Journal Article · Thu Apr 06 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.144105· OSTI ID:1360751

Witte, B. B. L. ^[1]; Shihab, M. ^[2]; Glenzer, S. H. ^[3]; Redmer, R. ^[4]

Univ. Rostock, Rostock (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Univ. Rostock, Rostock (Germany); Tanta Univ., Tanta (Egypt)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Univ. Rostock, Rostock (Germany)

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.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Lab. (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1360751

Alternate ID(s):: OSTI ID: 1350155

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 14 Vol. 95; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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