Multiphase tin equation of state using density functional theory

Daniel A. Rehn, Carl W. Greeff, Leonid Burakovsky, Daniel G. Sheppard, and Scott D. Crockett
Phys. Rev. B 103, 184102 – Published 7 May 2021
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Abstract

We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasiharmonic approximation over a range of volumes for each solid phase, and DFT-based molecular dynamics (DFT-MD) simulations of the liquid phase, including those of the melt curve using the Z method. Using the DFT results, we construct a tabular multiphase sesame equation of state for tin, referred to as sesame 2162. Comparisons to experimental data are made and show a high level of agreement in isobaric data, isothermal data, shock data, and phase boundary measurements, including measurements of the melt curve. The 2162 EOS will be useful for hydrodynamics simulations and has been designed with an eye toward hydrodynamics simulations that incorporate materials strength models and allow for modeling of the kinetics of phase transitions.

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  • Received 22 January 2021
  • Accepted 15 April 2021

DOI:https://doi.org/10.1103/PhysRevB.103.184102

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Daniel A. Rehn1,2,3,*, Carl W. Greeff2, Leonid Burakovsky2, Daniel G. Sheppard1, and Scott D. Crockett2

  • 1Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 2Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 3Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  • *Corresponding author: rehnd@lanl.gov

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Issue

Vol. 103, Iss. 18 — 1 May 2021

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