Effect of calculation cell size on results of molecular dynamics simulation

Xuan Luo; Weidong Fei; Gefei Qian; Yuming Wang

Effect of calculation cell size on results of molecular dynamics simulation

Xuan Luo
, Weidong Fei
, Gefei Qian
, Yuming Wang

School of Materials Science and Engineering

Harbin Institute of Technology
Survey and Design Institute of Heilongjiang province
Jilin University

Research output: Contribution to journal › Article › peer-review

Abstract

It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law.

Original language	English
Pages (from-to)	808-809
Number of pages	2
Journal	Jinshu Xuebao/Acta Metallurgica Sinica
Volume	32
Issue number	8
State	Published - 1996

Keywords

Bending behaviour
Interface
Molecular dynamics

Cite this

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title = "Effect of calculation cell size on results of molecular dynamics simulation",

abstract = "It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law.",

keywords = "Bending behaviour, Interface, Molecular dynamics",

author = "Xuan Luo and Weidong Fei and Gefei Qian and Yuming Wang",

year = "1996",

language = "英语",

volume = "32",

pages = "808--809",

journal = "Jinshu Xuebao/Acta Metallurgica Sinica",

issn = "0412-1961",

publisher = "Chinese Academy of Sciences",

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TY - JOUR

T1 - Effect of calculation cell size on results of molecular dynamics simulation

AU - Luo, Xuan

AU - Fei, Weidong

AU - Qian, Gefei

AU - Wang, Yuming

PY - 1996

Y1 - 1996

N2 - It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law.

AB - It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law.

KW - Bending behaviour

KW - Interface

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/1542494557

M3 - 文章

AN - SCOPUS:1542494557

SN - 0412-1961

VL - 32

SP - 808

EP - 809

JO - Jinshu Xuebao/Acta Metallurgica Sinica

JF - Jinshu Xuebao/Acta Metallurgica Sinica

IS - 8

ER -

Effect of calculation cell size on results of molecular dynamics simulation

Abstract

Keywords

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