Equation of state and strength of diamond in high-pressure ramp loading

Swift, Damian C.; Heuzé, Olivier; Lazicki, Amy; Hamel, Sebastien; Benedict, Lorin X.; Smith, Raymond F.; McNaney, James M.; Ackland, Graeme J.

doi:10.1103/physrevb.105.014109

Title: Equation of state and strength of diamond in high-pressure ramp loading

Journal Article · 30 January 2022 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.105.014109 · OSTI ID:1843125

^[1]; Heuzé, Olivier ^[2]; Lazicki, Amy ^[1]; Hamel, Sebastien ^[1]; Benedict, Lorin X. ^[1]; Smith, Raymond F. ^[1];

^[1]; Ackland, Graeme J. ^[3]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
CEA/DAM-Île de France (France)
Univ. of Edinburgh, Scotland (United Kingdom)

Diamond is used extensively as a component in high-energy-density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first-principles theoretical models of equilibrium multiphase EOS, no solid-solid phase changes have been detected, and no general-purpose EOS models match the measured ambient isotherm. We have performed density functional theory (DFT) calculations of the diamond phase to ~10 TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Grüneisen EOS. We also performed DFT calculations of the elastic moduli, and calibrated an algebraic elasticity model for use in simulations. We then estimated the flow stress of diamond by comparison with the stress-density relation measured experimentally in ramp-loading experiments. Furthermore, the resulting constitutive model allows us to place a constraint on the Taylor-Quinney factor (the fraction of plastic work converted to heat) from the observation that diamond does not melt on ramp compression.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1843125

Report Number(s):: LLNL-JRNL-800622; 1003604

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 1 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Equation of state and strength of diamond in high-pressure ramp loading

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