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

Autor:	Sergey Starikov, I. S. Gordeev
Rok vydání:	2019
Předmět:	Phase transition Zirconium Materials science Solid-state physics Transition temperature General Physics and Astronomy chemistry.chemical_element Thermodynamics 01 natural sciences Spectral line Thermodynamic potential Entropy (classical thermodynamics) chemistry 0103 physical sciences 010306 general physics Phase diagram
Zdroj:	Journal of Experimental and Theoretical Physics. 128:747-753
ISSN:	1090-6509 1063-7761
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d340c479940f62b0cf210ffebe9ba8c6 https://doi.org/10.1134/s1063776119040083 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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