Atomistic modeling of the properties of gold in the region of phase transitions of the first order

Abstract

The article presents the results of atomistic modeling of the equilibrium thermophysical properties of gold in a wide temperature range (T~ 0.3–3.50 kK), covering the regions of first-order phase transitions of melting and evaporation. The temperature dependences of the density, linear size of the sample, coefficient of linear expansion, enthalpy, and heat capacity are determined. The obtained dependences of the properties of gold are approximated by polynomials of low degrees. There is an acceptable agreement between the obtained characteristics of gold and the experimental data. Numerical and graphic information on the obtained properties and results of comparison with experimental data is presented.