Mueller, Michael ; Albe, Karsten (2007)
Structural stability of multiply twinned FePt nanoparticles.
In: Acta Materialia, 55 (19)
doi: 10.1016/j.actamat.2007.08.030
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2007 |
| Autor(en): | Mueller, Michael ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Structural stability of multiply twinned FePt nanoparticles |
| Sprache: | Englisch |
| Publikationsjahr: | November 2007 |
| Verlag: | Elsevier Science Publishing Company |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 55 |
| (Heft-)Nummer: | 19 |
| DOI: | 10.1016/j.actamat.2007.08.030 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S1359645407... |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | Twinning, Nanostructure, Iron alloys, Modelling |
| 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 14:51 |
| Letzte Änderung: | 05 Mär 2013 09:59 |
| PPN: | |
| Sponsoren: | Generous grants of computer time by the Center for Scientific Computing at the Johann Wolfgang Goethe-University, Frankfurt, Germany is gratefully acknowledged. |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum