Some essentials of simulating nano-surfacing processes using the molecular dynamics method

被引：47

作者：

Cheong, WCD ^{[1
]}

Zhang, LC

Tanaka, H

机构：

[1] Univ Sydney, Dept Mech & Mechatron Engn, Sydney, NSW 2006, Australia

[2] Osaka Electrocommun Univ, Dept Intelligent Machine Engn, Neyagawa, Osaka 5728530, Japan

来源：

PRECISION MACHINING OF ADVANCED MATERIALS | 2001年 / 196卷

关键词：

initial relaxation; integration steps; molecular dynamics; moving control volume; nano-surfacing; potential functions; stress analysis; temperature conversion; thermostat atoms;

D O I：

10.4028/www.scientific.net/KEM.196.31

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 [材料科学与工程]; 080502 [材料学];

摘要：

This paper outlines some essentials in the simulation of nano-surfacing operations using the molecular dynamics analysis. Issues addressed include (a) the generation of an initial molecular model and its initial relaxation process, (b) the control of simulation temperature, (c) the selection of size of a control volume, (d) the application of the technique of moving control volume, (e) the setting of integration time steps, (f) the principle of conversion of temperature rise, (g) the method of stress analysis, and (h) the selection of potential functions. The proper understanding and use of the above will be of help to minimise the misuse of molecular dynamics and improve the accuracy of analysis.

引用

页码：31 / 41

页数：11

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