Atomistic modeling of the critical region of copper using a liquid-vapor coexistence curve

Abstract

A liquidvapor coexistence curve was obtained for copper by the method of molecular dynamics modeling (MDM), and the corresponding critical parameters were determined: temperature, density, and pressure. The interaction potential of particles was of the "embedded atom" type (EAM). The critical temperature T cr was determined from the MDM results using the average cluster size method in the critical region. To clarify the critical density value, the empirical rule of rectilinear diameter was used. The results of modeling of this work were compared with the results of evaluating of the critical parameters of copper by other authors using different approaches.

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).…”