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Concentration of thermal vacancies in metallic nanoparticles

Mueller, Michael and Albe, Karsten (2007):
Concentration of thermal vacancies in metallic nanoparticles.
In: Acta Materialia, Elsevier Science Publishing Company, pp. 3237-3244, 55, (9), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...],
[Article]

Abstract

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.

Item Type: Article
Erschienen: 2007
Creators: Mueller, Michael and Albe, Karsten
Title: Concentration of thermal vacancies in metallic nanoparticles
Language: English
Abstract:

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.

Journal or Publication Title: Acta Materialia
Volume: 55
Number: 9
Publisher: Elsevier Science Publishing Company
Uncontrolled Keywords: Vacancies, Nanostructure, Metals, Monte Carlo simulations, Molecular statics simulations
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 28 Feb 2012 14:50
Official URL: http://www.sciencedirect.com/science/article/pii/S1359645407...
Identification Number: doi:10.1016/j.actamat.2007.01.022
Funders: We acknowledge generous grants of computer time by the Center for Scientific Computing at the Johann Wolfgang Goethe-University, Frankfurt, Germany.
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