Comparison of Different Methods of Atomistic Simulation To Calculate the Temperature of Phase Transition Using the Example of Zirconium

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.