Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007)
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
In: J. Phys.: Condens. Mater., 19 (32)
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 ; Erhart, Paul ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials |
| Language: | English |
| Date: | 15 August 2007 |
| Publisher: | IOP Publishing |
| Journal or Publication Title: | J. Phys.: Condens. Mater. |
| Volume of the journal: | 19 |
| Issue Number: | 32 |
| URL / URN: | http://iopscience.iop.org/0953-8984/19/32/326220/ |
| Corresponding Links: | |
| 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. |
| Identification Number: | doi:10.1088/0953-8984/19/32/326220 |
| Additional Information: | SFB 595 C2 |
| 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 |
| Last Modified: | 05 Mar 2013 09:59 |
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