Molecular dynamic calculation of lattice thermal conductivity of gold in the melting-crystallization region

Abstract

Of all the metals, gold is the most well-known and widely used material in scientific research, industrial production and, more recently, in biomedicine problems. In the temperature range 300 ≤ T ≤ 2000 K, including the region of the meltingcrystallization phase transition, the results of modeling the phonon thermal conductivity of gold are presented. Phonon thermal conductivity plays an important role in modeling the mechanisms of interaction of pulsed laser radiation with gold in the framework of the two-temperature continuum model. In the region of the phase transition, overheating-undercooling of the solid phase occurs, the substance changes its structure. These phenomena are associated with changes in the phonon subsystem of gold, therefore, for mathematical modeling of heatingcooling, it is necessary to know the characteristic of heat transfer as the thermal conductivity of the phonon subsystem of gold. Obtaining the temperature dependence of phonon thermal conductivity in such a wide temperature range from experiment is problematic. In this work, phonon thermal conductivity was obtained by the direct non-equilibrium method in the framework of molecular dynamics modeling using the EAM potential.

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

“…The scenarios for setting up computational experiments to determine the thermophysical characteristics of gold are in many ways similar to the setting and atomistic modeling used in [12,[18][19][20][21][22][23][26][27][28].…”

“…The traditional experimental approach to determining the properties of materials has a number of limitations, primarily in the range of measurement conditions, especially in the melting region. Because of this, it is important to use theoretical approaches [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] to determine the properties of the materials under study, the main tool of which is the molecular dynamics method (MDM).…”