Molecular dynamics simulation on edge dislocation in,the bulk and nanoparticles of iron

被引：7

作者：

Liu, HB ^{[1
]}

Canizal, G ^{[1
]}

Jiménez, S ^{[1
]}

Espinosa-Medina, MA ^{[1
]}

Ascencio, JA ^{[1
]}

机构：

[1] Inst Mexicano Petr, Cooridnac Programa Invest & Desarrollo Ductos, Mexico City 07730, DF, Mexico

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2003年 / 27卷 / 03期

关键词：

edge dislocation; nanoparticle; molecular dynamics simulation; iron;

D O I：

10.1016/S0927-0256(02)00465-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A series of molecular dynamics simulations using various deliberated boundary conditions have been performed by using N-body. Finnis-Sinclair potential. Structure and energy of the a(0) [ 10 0] edge-dislocation for both the bulk and nanoparticles of iron were investigated in detail. Further, many related behaviors were revealed, especially, dislocation motion activated by temperature, trapping effect of dislocation on vacancy, and critical minimum size of isolated crystal grain with a stable edge dislocation. Additionally, comparisons between. elasticity theory and simulation were comprehensively performed in order to establish the relationship between atomistic and microscopic scales. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：333 / 341

页数：9

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