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Srepusharawoot, Pornjuk; Pinsook, Udomsilp
Physica Status Solidi (b), July 2005, Letnik: 242, Številka: 8Journal Article
The Helmholtz free energy is determined in order to calculate the bcc–hcp phase transition temperature in zirconium. The molecular dynamics method is employed to calculate the vibrational entropy which comprises both the harmonic and anharmonic vibrational entropy. Electronic effects are estimated and taken into account. The anharmonic vibrational entropy is determined from the anharmonic free energy and the electronic entropy is calculated via the electronic density of states. By considering the Helmholtz free energy, the bcc–hcp transition temperature from our simulations is 1047 ± 210 K compared to 1135 K from experimental results. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
