Open AccessAtomistic modeling of the parameters of the critical region of gold using the liquid-vapor coexistence curve
Author(s) -
V. I. Mazhukin,
Olga Nikolaevna Koroleva,
Михаил Михайлович Дeмин,
Анна Андреевна Алексашкина
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-2021-83
Subject(s) - binodal , molecular dynamics , thermodynamics , materials science , work (physics) , cluster (spacecraft) , critical point (mathematics) , statistical physics , chemistry , physics , computational chemistry , mathematics , phase diagram , computer science , mathematical analysis , organic chemistry , phase (matter) , programming language
The liquid-vapor coexistence curve for gold was obtained by molecular dynamics (MD) modeling and the critical parameters were determined: temperature, density and pressure. The interaction potential of particles of the “embedded atom” family EAM is used. The critical temperature Tcr was determined from the results of MD simulation using the method of the average cluster size in the critical region. To clarify the value of the critical density, the empirical rule of the rectilinear diameter was used. The comparison of the simulation results of this work with the results of the assessment of the critical parameters of gold by other authors using different approaches.