Equation of state, phonons, and lattice stability of ultrafast warm dense matter

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DOIResolve DOI: https://doi.org/10.1103/PhysRevE.95.043201
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  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
Journal titlePhysical Review E
ISSN2470-0045
2470-0053
Volume95
Issue4
Abstract
Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions g(r), and phonons using the neutral pseudoatom (NPA) model with results from density functional theory (DFT) codes and molecular dynamics (MD) simulations for Al, Li, and Na. The NPA approach uses state-dependent first-principles pseudopotentials from an “all-electron” DFT calculation with finite-T exchange-correlation functional (XCF). It provides pair potentials, structure factors, the “bound” and “free” states, as well as a mean ionization ¯Z unambiguously. These are not easily accessible via DFT+MD calculations which become prohibitive for T/TF exceeding ∼0.6, where TF is the Fermi temperature. Hence, both DFT+MD and NPA methods can be compared up to ∼8eV, while higher T can be addressed via the NPA. The high-Te phonon calculations raise the question of UFM lattice stability and surface ablation in thin UFM samples. The ablation forces in a UFM slab are used to define an “ablation time” competing with phonon formation times in thin UFM samples. Excellent agreement for all properties is found between NPA and standard DFT codes, even for Li where a strongly nonlocal pseudopotential is used in DFT codes. The need to use pseudopotentials appropriate to the ionization state ¯Z is emphasized. The effect of finite-T XCF is illustrated via its effect on the pressure and the electron-density distribution at a nucleus.
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PublisherAmerican Physical Society
LanguageEnglish
Peer reviewedYes
NPARC number23003053
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