Mueller, Michael ; Albe, Karsten (2007)
Concentration of thermal vacancies in metallic nanoparticles.
In: Acta Materialia, 55 (9)
doi: 10.1016/j.actamat.2007.01.022
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2007 |
| Autor(en): | Mueller, Michael ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Concentration of thermal vacancies in metallic nanoparticles |
| Sprache: | Englisch |
| Publikationsjahr: | Mai 2007 |
| Verlag: | Elsevier Science Publishing Company |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 55 |
| (Heft-)Nummer: | 9 |
| DOI: | 10.1016/j.actamat.2007.01.022 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S1359645407... |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | Vacancies, Nanostructure, Metals, Monte Carlo simulations, Molecular statics simulations |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 28 Feb 2012 14:50 |
| Letzte Änderung: | 05 Mär 2013 09:59 |
| PPN: | |
| Sponsoren: | 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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