Alternative first-principles calculation of entropy for liquids

Meyer, Edmund R.; Ticknor, Christopher; Kress, Joel D.; Collins, Lee A.

doi:10.1103/PhysRevE.93.042119

Title: Alternative first-principles calculation of entropy for liquids

Journal Article · Fri Apr 15 00:00:00 EDT 2016 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.93.042119· OSTI ID:1414085

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^[1]; Kress, Joel D. ^[1];

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

Here, w present an alternative method for interpreting the velocity autocorrelation function (VACF) of a fluid with application to extracting the entropy in a manner similar to the methods developed by Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and improved upon by Desjarlais [Phys. Rev. E 88, 062145 (2013)]. The liquid VACF is decomposed into two components, one gas and one solid, and each contribution's entropic portion is calculated. But, we fit both the gas and solid portions of the VACF in the time domain. This approach is applied to a single-component liquid (a two-phase model of liquid Al at the melt line) and two different two-component systems: a superionic-to-superionic (bcc to fcc) phase transition in H₂ O at high temperatures and pressures and a metastable liquid state of MgO. Finally, for all three examples, comparisons to existing results in the literature demonstrate the validity of our alternative.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1414085

Alternate ID(s):: OSTI ID: 1247822

Report Number(s):: LA-UR-16-20095; PLEEE8; TRN: US1800620

Journal Information:: Physical Review E, Vol. 93, Issue 4; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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