Mueller, Michael ; Albe, Karsten (2007)
Structural stability of multiply twinned FePt nanoparticles.
In: Acta Materialia, 55 (19)
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 ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | Structural stability of multiply twinned FePt nanoparticles |
| Language: | English |
| Date: | November 2007 |
| Publisher: | Elsevier Science Publishing Company |
| Journal or Publication Title: | Acta Materialia |
| Volume of the journal: | 55 |
| Issue Number: | 19 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S1359645407... |
| Corresponding Links: | |
| 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. |
| Uncontrolled Keywords: | Twinning, Nanostructure, Iron alloys, Modelling |
| Identification Number: | doi:10.1016/j.actamat.2007.08.030 |
| 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 |
| Last Modified: | 05 Mar 2013 09:59 |
| PPN: | |
| Corresponding Links: | |
| 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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