Determination of thermal properties of gold in the region of melting-crystallization phase transition. Molecular dynamic approach

V. I. Mazhukin ; O. N. Koroleva ; A. V. Shapranov ; M. M. Demin ; A. A. Aleksashkina

Matematičeskoe modelirovanie, Tome 34 (2022) no. 1, pp. 59-80.

Résumé

Molecular dynamics (MD) modeling of the thermophysical properties of pure metallic gold (Au) and hysteresis is considered in order to study its behavior during melting-crystallization phase transformations, i.e. in the transition from solid to liquid. The results of computational experiments are presented, in which the temperature dependences of a number of thermophysical characteristics of the metal are obtained. The possibility of the formation of highly superheated metastable states of the solid phase upon rapid heating of Au has been confirmed.

Détail

Keywords: molecular dynamics modeling, thermophysical properties, phase transitions, hysteresis.

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