Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007)
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
In: Phys. Rev. B, 76 (15)
doi: 10.1103/PhysRevB.76.155412
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The size dependence of the order-disorder transition in FePt nanoparticles with an L1(0) structure is investigated by means of Monte Carlo simulations based on an analytic bond-order potential for FePt. A cross parametrization for the Fe-Pt interaction is proposed, which complements existing potentials for the constituents Fe and Pt. This FePt potential properly describes structural properties of ordered and disordered phases, surface energies, and the L1(0) to A1 transition temperature in bulk FePt. The potential is applied for examining the ordering behavior in small particles. The observed lowering of the order-disorder transition temperature with decreasing particle size confirms previous lattice-based Monte Carlo simulations {\}M. Muller and K. Albe, Phys. Rev. B 72, 094203 (2005). Although a distinctly higher amount of surface induced disorder is found in comparison to previous studies based on lattice-type Hamiltonians, the presence of lattice strain caused by the tetragonal distortion of the L1(0) structure does not have a significant influence on the depression of the ordering temperature with decreasing particle size.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2007 |
| Autor(en): | Mueller, Michael ; Erhart, Paul ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential |
| Sprache: | Englisch |
| Publikationsjahr: | 15 Oktober 2007 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Phys. Rev. B |
| Jahrgang/Volume einer Zeitschrift: | 76 |
| (Heft-)Nummer: | 15 |
| DOI: | 10.1103/PhysRevB.76.155412 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v76/i15/e155412 |
| Kurzbeschreibung (Abstract): | The size dependence of the order-disorder transition in FePt nanoparticles with an L1(0) structure is investigated by means of Monte Carlo simulations based on an analytic bond-order potential for FePt. A cross parametrization for the Fe-Pt interaction is proposed, which complements existing potentials for the constituents Fe and Pt. This FePt potential properly describes structural properties of ordered and disordered phases, surface energies, and the L1(0) to A1 transition temperature in bulk FePt. The potential is applied for examining the ordering behavior in small particles. The observed lowering of the order-disorder transition temperature with decreasing particle size confirms previous lattice-based Monte Carlo simulations {\}M. Muller and K. Albe, Phys. Rev. B 72, 094203 (2005). Although a distinctly higher amount of surface induced disorder is found in comparison to previous studies based on lattice-type Hamiltonians, the presence of lattice strain caused by the tetragonal distortion of the L1(0) structure does not have a significant influence on the depression of the ordering temperature with decreasing particle size. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 30 Mai 2012 13:48 |
| 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. |
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