Thermophysical Properties of Ca1-xEuxMnO3 (x = 0, 0.05, 0.10, 0.15) Simulated by Classical Molecular Dynamics Method

Abstract

The thermophysical properties of CaMnO 3 hold important keys affecting its thermoelectric properties and performance. This work simulated the lattice parameters, compressibility, linear thermal expansion coefficient, heat capacity and thermal conductivity of Ca 1-x Eu x MnO 3 (x = 0, 0.05, 0.10, 0.15) compounds at a temperature range from 300K to 700 K by the classical molecular dynamics (MD) method calculated by using the MXDORTO code. In the simulation, the Morse-type potential functions were added to the Busing-Ida type potential for interatomic interaction. The interatomic potential parameters were determined by fitting the potential functions to the experimental data of the lattice parameters at various temperatures obtained from the available literature. It was found that, with increasing temperature, the simulated lattice parameters, compressibility, linear thermal expansion coefficient and heat capacity increased, whereas thermal conductivity decreased. The simulated results are in good agreement with reported experimental data.