MOLECULAR DYNAMICS SIMULATION OF THERMODYNAMIC AND MECHANICAL PROPERTIES OF BE (PART II)

Abstract

Classical MD approach has been applied to modeling Be thermodynamic and mechanical properties in wide range of pressure and temperature . Special attention has been paid to calculation of melting curve at high pressure and physical properties when melting. Hugoniostat MD technique was applied to obtain Hugoniot of beryllium taking melting into account. The results of calculations were compared to experimental data and the results of ab initio and quantum MD calculations.