Open AccessMolecular dynamics simulation of the correlation between the viscosity and structure of liquid metal
Author(s) -
Haoran Geng,
Sun Chun-jing,
Yang Zhong-xi,
Rui Wang,
Leilei Ji
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.1320
Subject(s) - viscosity , molecular dynamics , thermodynamics , activation energy , radial distribution function , arrhenius equation , work (physics) , pair potential , atom (system on chip) , correlation function (quantum field theory) , potential energy , interatomic potential , materials science , function (biology) , physics , chemistry , atomic physics , computational chemistry , evolutionary biology , biology , computer science , dielectric , embedded system , optoelectronics
The non-equilibrium molecular dynamics simulation (NEMD) has been performed based on the embeded atom potential to obtain the pair correlation function and the viscosity of liquid Al.The pair correlation function by the simulation agrees well with Waseda's X\|ray diffraction measurement.The temperature dependence of viscosity meets the Arrhenius formula:η=Aexp(E/RT) and the activation energy E calculated is 15968.27J/mol.The expression between the viscosity, pair correlation function and the inter-atomic potential has been obtained by application of the simulated viscosity value and the activation energy to meet L-J potential.The two fitted curves of viscosity agree well with that obtained by the NEMD method,showing the fitting program we compiled is excellent and the fitting to the L-J potential is achieved.This present work provides a new method to explore inter-atomic potential.