Abstract
The structural stability of α-Zr was studied using the molecular dynamics method in wide temperature and pressure ranges. The interatomic interaction was described by a pair potential calculated within the Animalu pseudopotential model. The potential parameters were selected using α-Zr phonon spectra. The features in the dynamics of the α-β and α-ω phase transitions at various temperatures and pressures were considered. The calculated hysteresis of forward and backward phase transitions and its pressure and temperature dependences are discussed. The data obtained were used to plot phase equilibrium lines in the P-T phase diagram.
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Translated from Fizika Tverdogo Tela, Vol. 47, No. 10, 2005, pp. 1729–1736.
Original Russian Text Copyright © 2005 by Trubitsyn, Dolgusheva, Salamatov.
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Trubitsyn, V.Y., Dolgusheva, E.B. & Salamatov, E.I. Simulation of α-Zr structural stability under pressure using the molecular dynamics method. Phys. Solid State 47, 1797–1804 (2005). https://doi.org/10.1134/1.2087727
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DOI: https://doi.org/10.1134/1.2087727