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Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential

Mueller, Michael and Erhart, Paul and 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), [Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412],
[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 and Erhart, Paul and Albe, Karsten
Title: Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential
Language: English
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.

Journal or Publication Title: Phys. Rev. B
Volume: 76
Number: 15
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
Official URL: http://prb.aps.org/abstract/PRB/v76/i15/e155412
Identification Number: doi:10.1103/PhysRevB.76.155412
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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