Mueller, Michael ; Albe, Karsten (2007)
Concentration of thermal vacancies in metallic nanoparticles.
In: Acta Materialia, 55 (9)
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 ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | Concentration of thermal vacancies in metallic nanoparticles |
| Language: | English |
| Date: | May 2007 |
| Publisher: | Elsevier Science Publishing Company |
| Journal or Publication Title: | Acta Materialia |
| Volume of the journal: | 55 |
| Issue Number: | 9 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S1359645407... |
| 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. |
| Uncontrolled Keywords: | Vacancies, Nanostructure, Metals, Monte Carlo simulations, Molecular statics simulations |
| Identification Number: | doi:10.1016/j.actamat.2007.01.022 |
| 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 |
| Last Modified: | 05 Mar 2013 09:59 |
| PPN: | |
| 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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