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Structural stability of multiply twinned FePt nanoparticles

Mueller, Michael and Albe, Karsten (2007):
Structural stability of multiply twinned FePt nanoparticles.
In: Acta Materialia, Elsevier Science Publishing Company, pp. 6617-6626, 55, (19), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...],
[Article]

Abstract

The structural stability of FePt nanoparticles in multiply twinned and single crystalline morphologies is investigated by means of molecular statics calculations based on a recently developed analytic bond-order potential. The results obtained from the atomistic calculations are used for validating a continuum model which allows the contributions of elastic strain, surface and twin boundary energies to be assessed separately. The static model calculations predict a strong energetic preference for single crystalline morphologies in the ordered L1(0) and disordered A1 phases. If estimates of vibrational entropy contributions are taken into account, however, icosahedral particles can become thermodynamically stable at elevated temperatures.

Item Type: Article
Erschienen: 2007
Creators: Mueller, Michael and Albe, Karsten
Title: Structural stability of multiply twinned FePt nanoparticles
Language: English
Abstract:

The structural stability of FePt nanoparticles in multiply twinned and single crystalline morphologies is investigated by means of molecular statics calculations based on a recently developed analytic bond-order potential. The results obtained from the atomistic calculations are used for validating a continuum model which allows the contributions of elastic strain, surface and twin boundary energies to be assessed separately. The static model calculations predict a strong energetic preference for single crystalline morphologies in the ordered L1(0) and disordered A1 phases. If estimates of vibrational entropy contributions are taken into account, however, icosahedral particles can become thermodynamically stable at elevated temperatures.

Journal or Publication Title: Acta Materialia
Volume: 55
Number: 19
Publisher: Elsevier Science Publishing Company
Uncontrolled Keywords: Twinning, Nanostructure, Iron alloys, Modelling
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 14:51
Official URL: http://www.sciencedirect.com/science/article/pii/S1359645407...
Identification Number: doi:10.1016/j.actamat.2007.08.030
Related URLs:
Funders: Generous grants of computer time by the Center for Scientific Computing at the Johann Wolfgang Goethe-University, Frankfurt, Germany is gratefully acknowledged.
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