Erhart, P. ; Albe, K. (2004)
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles.
In: Appl. Surf. Sci., 226 (1-3)
doi: 10.1016/j.apsusc.2003.11.003
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Condensation of silicon nanoclusters from the vapor phase is investigated by means of atomic scale molecular dynamics simulations and discussed with respect to its sensitivity to thermodynamic boundary conditions. For systems consisting of the condensing species only thermostats homogeneously acting on all atoms are unable to mimic the role of a background gas. Only if the inert gas is added to the simulation volume a realistic description of vapor phase condensation is possible. In this paper, we discuss appropriate methods to thermalize the background gas by comparing the effect of different thermostats on nanocluster formation. Moreover, we study the influence of the interatomic potential describing the interaction of inert atoms and reactive species. (C) 2003 Published by Elsevier B.V.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2004 |
| Autor(en): | Erhart, P. ; Albe, K. |
| Art des Eintrags: | Bibliographie |
| Titel: | The role of thermostats in modeling vapor phase condensation of silicon nanoparticles |
| Sprache: | Englisch |
| Publikationsjahr: | 15 März 2004 |
| Verlag: | Elsevier Science Publishing Company |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Appl. Surf. Sci. |
| Jahrgang/Volume einer Zeitschrift: | 226 |
| (Heft-)Nummer: | 1-3 |
| DOI: | 10.1016/j.apsusc.2003.11.003 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S0169433203... |
| Kurzbeschreibung (Abstract): | Condensation of silicon nanoclusters from the vapor phase is investigated by means of atomic scale molecular dynamics simulations and discussed with respect to its sensitivity to thermodynamic boundary conditions. For systems consisting of the condensing species only thermostats homogeneously acting on all atoms are unable to mimic the role of a background gas. Only if the inert gas is added to the simulation volume a realistic description of vapor phase condensation is possible. In this paper, we discuss appropriate methods to thermalize the background gas by comparing the effect of different thermostats on nanocluster formation. Moreover, we study the influence of the interatomic potential describing the interaction of inert atoms and reactive species. (C) 2003 Published by Elsevier B.V. |
| Freie Schlagworte: | Vapor phase condensation, Thermostats, Computer simulation, Molecular dynamics |
| Zusätzliche Informationen: | EMRS 2003 Symposium F, Nanostructures from Clusters |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
| Hinterlegungsdatum: | 28 Feb 2012 15:26 |
| Letzte Änderung: | 30 Aug 2018 13:37 |
| PPN: | |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum