Multiphase aluminum equations of state via density functional theory

Sjostrom, Travis; Crockett, Scott; Rudin, Sven

doi:10.1103/PhysRevB.94.144101

Title: Multiphase aluminum equations of state via density functional theory

Journal Article · Mon Oct 03 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.144101· OSTI ID:1414090

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide a slightly modified equation of state for the aluminum 6061 alloy.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1414090

Alternate ID(s):: OSTI ID: 1328447

Report Number(s):: LA-UR-16-22318; PRBMDO; TRN: US1800625

Journal Information:: Physical Review B, Vol. 94, Issue 14; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 50 works

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