First principles study of the phase diagram of beryllium at terapascal pressures
POSTER
Abstract
Beryllium, a metal that is widely used in space science, plasma physics, and nuclear science, has triggered many investigations of its equation of state over past decades. It is used as an ablator material in internal confinement fusion and a gasket in diamond anvil cell where it will be exposed to megabar pressures. At high pressure, it transforms to a body centered cubic (bcc) structure, with negative Clapeyron slope. Here we present results from ab initio computer simulations of solid and liquid beryllium in combination with a thermodynamic integration technique to derive Gibbs free energies. We study the h.c.p., b.c.c., and liquid phases, exploring anharmonic effects and make predictions for the phase boundary under extreme conditions.
Presenters
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Jizhou Wu
University of California, Berkeley
Authors
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Jizhou Wu
University of California, Berkeley
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Felipe Gonzalez
Department of Earth and Planetary Science, University of California, Berkeley, California 94720, USA, University of California, Berkeley, University of California, Berkeley
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Burkhard Militzer
Department of Earth and Planetary Science, University of California, Berkeley, California 94720, USA, University of California, Berkeley, Department of Earth and Planetary Science, University of California, Berkeley, University of California, Berkeley, Earth and Planetary Science, University of California Berkeley