Abstract
Comparison of various methods for calculating the phase transition temperature based on atomistic simulation such as two-phase simulation, single-phase simulation, calculations of thermodynamic potentials using phonon spectra is performed. Based on the simulation of zirconium, melting and transition between different crystalline phases are studied. It is shown that the Lindemann criterion is quite rigorous when describing the melting curve in the phase diagram. However, the threshold values of the Lindemann parameter corresponding to the phase transition may differ in different models. In addition, the results of the study allow us to estimate the accuracy of calculating the phase transition temperature based on the thermodynamic approach using the concept of entropy.
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.
