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The role of thermostats in modeling vapor phase condensation of silicon nanoparticles

Erhart, P. and Albe, K. (2004):
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles.
In: Appl. Surf. Sci., Elsevier Science Publishing Company, pp. 12-18, 226, (1-3), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0169433203...],
[Article]

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.

Item Type: Article
Erschienen: 2004
Creators: Erhart, P. and Albe, K.
Title: The role of thermostats in modeling vapor phase condensation of silicon nanoparticles
Language: English
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.

Journal or Publication Title: Appl. Surf. Sci.
Volume: 226
Number: 1-3
Publisher: Elsevier Science Publishing Company
Uncontrolled Keywords: Vapor phase condensation, Thermostats, Computer simulation, Molecular dynamics
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 28 Feb 2012 15:26
Official URL: http://www.sciencedirect.com/science/article/pii/S0169433203...
Additional Information:

EMRS 2003 Symposium F, Nanostructures from Clusters

Identification Number: doi:10.1016/j.apsusc.2003.11.003
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