Multiphase equation of state and strength properties of beryllium from ab initio and quantum molecular dynamics calculations

ORAL

Abstract

In the framework of density functional theory, static properties and phonons spectra of beryllium have been calculated under high compression (for pressures up to four Mbar) for two solids phases : hexagonal compact (hcp) and body-centred cubic (bcc). The melting curve and some isotherms in the liquid phase are calculated using quantum molecular dynamic. The coupling of these theoretical data to a quasi-harmonic approach (Debye model) for these three phases (two solids and a liquid) allows us to suggest a new theoretical phase diagram as well as a multiphase equation of state in a large range of pressure and temperature. The resulting 300K isotherm and Hugoniot curves as well as the evolution of the shear modulus with both pressure and temperature are in good agreement with available data. The elastic constants calculated under shock loading allow us to fit the coefficients of constitutive laws at very high pressures and high strain rates.

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Authors

  • Gregory Robert

    CEA-DIF BP 12 91680 Bruyeres le Chatel

  • A. Rajendran

    DE Division, LANL, Chemistry Division, LANL, University of Cambridge, Sandia National Laboratories, Los Alamos National Laboratory, LLNL, UCSD, Institute of Fluid Physics, CAEP, Institute for High Energy Densities, JIHT RAS, Massachusetts Institute of Technology, Lawrence Livermore National Laboratory, DRDC Suffield, Lockheed Martin Corporation, Laboratoire de Combustion et de D\'etonique (UPR du CNRS n9028), ENSMA, B.P. 40109, 86961 Futuroscope Cedex, France, Wash. State Univ., McGill University, Naval Surface Warfare Center, Dahlgren, Air Force Research Laboratory (AFRL/MNME), Harvard University, Fraunhofer, Ernst-Mach-Institut, Materials and Structures Laboratory, Tokyo Institute of Technology, CEA Valduc, LMPM, ENSMA Poitiers, France, LCD, ENSMA Poitiers, France, Applied Research Associates, Seismological Laboratory MS 252-21, California Institute of Technology, Pasadena, CA 91125, Department of Geological Sciences, Brown University, Providence, RI 02912-1846, Lawrence Livermore National Laboratory, University of California, Department of Aeronautics and Astronautics, Faculty of Engineering, Kyushu University, National Institute of Advanced Industrial Science and Technology, Energetic Materials Technology, NSWC Indian Head, AWE, UK, Los Alamos National Laboratory, Materials Science and Technology Division, Seoul National University, University of Duisburg-Essen, Germany, University of Lund, Sweden, University of Oxford, UK, AWE, Aldermaston, UK, LANL, IHED of JIHT RAS, Dorodnicyn Computing Center RAS, Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, Materials Science and Engineering, OSU, Columbus, OH, RFNC - VNIIEF, Sarov, Russia, School of Materials Engineering, Purdue University, West Lafayette, IN 47907, Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, University of Manchester, AWE, Aldermaston, HCEI, Russian Federal Nuclear Center - VNIIEF, Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P.O.Box 919-102, Mianyang 621900, P. 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