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arXiv · 2004.03071

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

Damian C. Swift·Olivier Heuze·Amy Lazicki·Sebastien Hamel·Lorin X. Benedict·Raymond F. Smith·James M. McNaney·Graeme J. Ackland
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Abstract

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 EOS models, 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 ~10TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Greuneisen 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. 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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Damian C. Swift, Olivier Heuze, Amy Lazicki, Sebastien Hamel, Lorin X. Benedict, Raymond F. Smith, James M. McNaney, Graeme J. Ackland. 2020-04-07. Equation of state and strength of diamond in high pressure ramp loading. https://doi.org/10.1103/physrevb.105.014109

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