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Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials

Mueller, Michael and Erhart, Paul and Albe, Karsten (2007):
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
In: J. Phys.: Condens. Mater., IOP Publishing, pp. 326220-1-326220-23, 19, (32), [Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/],
[Article]

Abstract

A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angular-dependent functional form allows a proper description of a large variety of bulk, surface and defect properties, including the Bain path, phonon dispersions, defect diffusivities and defect formation energies. By calculating Gibbs free energies of body-centred cubic ( bcc) and face-centred cubic ( fcc) iron as a function of temperature, we show that this potential is able to reproduce the transitions from alpha-iron to gamma-iron and delta-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron.

Item Type: Article
Erschienen: 2007
Creators: Mueller, Michael and Erhart, Paul and Albe, Karsten
Title: Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials
Language: English
Abstract:

A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angular-dependent functional form allows a proper description of a large variety of bulk, surface and defect properties, including the Bain path, phonon dispersions, defect diffusivities and defect formation energies. By calculating Gibbs free energies of body-centred cubic ( bcc) and face-centred cubic ( fcc) iron as a function of temperature, we show that this potential is able to reproduce the transitions from alpha-iron to gamma-iron and delta-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron.

Journal or Publication Title: J. Phys.: Condens. Mater.
Volume: 19
Number: 32
Publisher: IOP Publishing
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 28 Feb 2012 14:04
Official URL: http://iopscience.iop.org/0953-8984/19/32/326220/
Additional Information:

SFB 595 C2

Identification Number: doi:10.1088/0953-8984/19/32/326220
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