Concentration of thermal vacancies in metallic nanoparticles

被引：40

作者：

Mueller, Michael ^{[1
]}

Albe, Karsten ^{[1
]}

机构：

[1] Tech Univ Darmstadt, Inst Mat Wissensch, D-64287 Darmstadt, Germany

来源：

ACTA MATERIALIA | 2007年 / 55卷 / 09期

关键词：

vacancies; nanostructure; metals; Monte Carlo simulations; molecular statics simulations;

D O I：

10.1016/j.actamat.2007.01.022

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The influence of particle size oil the concentration of thermal vacancies in metallic nanoparticles is investigated. By analyzing the contributions of surface energies and surface stresses to the vacancy formation energy, a particle size-dependent model is derived. The vacancy concentration in metallic nanoparticles is predicted to be smaller than the bulk value. The results are verified by Monte Carlo simulations using the broken bond model and by molecular statics calculations with embedded atom method potentials. The combination of both methods allows to study the influence of surface energies and stresses, separately, and to verify the proposed model description. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights; reserved.

引用

页码：3237 / 3244

页数：8

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