Abstract:
Within the framework of the molecular dynamics method with multiparticle interatomic interaction potentials, studies of the thermodynamic properties of ordered intermetallides Ti$_3$Al, Zr$_3$Al with a structure of type L1$_2$ have been carried out. The results of calculations of the vibrational spectra and thermal properties of intermetallides are compared with the data obtained from the first principles based on the density functional theory. The results of calculations by both methods show that the spectra of compounds are similar in morphology and have intervals of forbidden frequency values. The temperature dependences of the lattice thermal conductivity coefficients Ti$_3$Al and Zr$_3$Al are obtained using the method of nonequilibrium molecular dynamics. On the thermal conductivity graph in a system with zirconium, “plateaus” are observed in the temperature range 200 K $<T<$ 300 K, where the values of thermal conductivity practically do not change.
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