Abstract
AbstractThe 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)
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
