Temperature Dependence of the Lattice Thermal Conductivity of Metastable Phases of FCC Ti and Zrстатья
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Дата последнего поиска статьи во внешних источниках: 26 июня 2024 г.
Аннотация: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.