Temperature Dependence of the Lattice Thermal Conductivity of Metastable Phases of FCC Ti and Zr

Abstract

The metastable phases of a material have other, possibly anomalous properties as compared to its stable structural state. The elastic and dynamic properties of metastable phases with a face-centered cubic (FCC) lattice of highly anharmonic transition metals, Ti and Zr, calculated previously by the molecular dynamics method with many-body potentials, constructed using the embedded-atom method, are in good agreement with previous theoretical calculations. The possibility of using the non-equilibrium molecular dynamics method to calculate the lattice thermal conductivity of metastable FCC structures in both metals is demonstrated. Temperature dependences of the lattice thermal conductivity coefficients of FCC Ti and Zr are obtained for crystallites with a cross section of 12 × 12 FCC unit cells (u.c.) and lengths of 48 and 96 u.c. The results are compared with the previously calculated lattice thermal conductivity of Al, which is consistent with ab initio calculations.