Modified Embedded Atom Method Potential for Modeling the Thermodynamic Properties of High Thermal Conductivity Beryllium Oxide

摘要

Modified embedded atom method potential parameters of beryllium oxide (BeO) have been developed, which can well reproduce the thermodynamic properties of beryllium oxide. To accurately describe the interactions between the atoms in the BeO structure, the density functional theory is used to calculate the fundamental properties such as the lattice constant, bulk modulus, and elastic constant, which are used for the potential fitting. The properties such as the enthalpy and specific heat are used to test the validity of the potential parameters. The calculated results by the developed potential parameters are compared with the experimental and other theoretical data as a function of temperature. The good agreement between the calculated results by the new potential and the experimental data verifies the potential parameters. The developed potential parameters have also been used to predict the thermal conductivity of BeO as a function of temperature for further applications of beryllium oxide.