Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulationsReportar como inadecuado




Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

1 DAM-DIF - DAM Île-de-France 2 IPR - Institut de Physique de Rennes 3 ICCF - Institut de Chimie de Clermont-Ferrand

Abstract : Monte Carlo simulations of heterogeneous systems of copper at liquid-vapor equilibrium have been performed at several temperatures from 1400 to 2000 K, using the EAM potential of Zhou et al. Phys. Rev. B 69, 144113 2004. Surface tension of the corresponding planar interfaces has been evaluated using thermodynamic and mechanical approaches. We have investigated the impact of the potential and the temperature on the surface tension of liquid copper. For the first time, calculation results are in very good agreement with experiments with a maximum deviation of 2% from experiments. Additionally, the Monte Carlo simulations provide a temperature coefficient the derivative of surface tension in regard with temperature in excellent agreement with the experimental coefficient. This was one of the main challenges of the present simulations.

Keywords : Solid State and Materials





Autor: Emeric Bourasseau - Ahmed-Amine Homman - Olivier Durand - Aziz Ghoufi - Patrice Malfreyt -

Fuente: https://hal.archives-ouvertes.fr/



DESCARGAR PDF




Documentos relacionados