Open AccessMolecular dynamic modeling of thermal hysteresis of gold
Author(s) -
V. I. Mazhukin,
Olga Nikolaevna Koroleva,
A. V. Shapranov,
Анна Андреевна Алексашкина,
Михаил Михайлович Дeмин
Publication year - 2021
Publication title -
preprint/preprinty ipm im. m.v. keldyša
Language(s) - English
Resource type - Journals
eISSN - 2071-2901
pISSN - 2071-2898
DOI - 10.20948/prepr-2021-81
Subject(s) - supercooling , superheating , metastability , materials science , overheating (electricity) , crystallization , thermodynamics , molecular dynamics , thermal , hysteresis , melting point , non equilibrium thermodynamics , phase transition , phase (matter) , chemical physics , chemistry , condensed matter physics , composite material , computational chemistry , physics , organic chemistry , quantum mechanics
Molecular dynamics (MD) modeling of the thermal hysteresis of pure metallic gold (Au) is considered in order to study nonequilibrium processes during melting - crystallization phase transformations, i.e. in the transition from solid to liquid. The results of alternative calculations are presented, in which the thermal hysteresis is obtained. The limiting temperatures of overheating of the solid phase during melting and supercooling of the liquid phase during the crystallization of gold have been obtained. The possibility of the formation of highly superheated metastable states of the solid phase upon rapid heating of Au has been confirmed.