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)
Article
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.
| Item Type: | Article |
|---|---|
| Erschienen: | 2007 |
| Creators: | Mueller, Michael ; Erhart, Paul ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential |
| Language: | English |
| Date: | 15 October 2007 |
| Journal or Publication Title: | Phys. Rev. B |
| Volume of the journal: | 76 |
| Issue Number: | 15 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v76/i15/e155412 |
| Corresponding Links: | |
| 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. |
| Identification Number: | doi:10.1103/PhysRevB.76.155412 |
| 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: | 30 May 2012 13:48 |
| 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. |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Send an inquiry |
Options (only for editors)
 |
Show editorial Details |
Drucken
Impressum