Projects per year
Abstract / Description of output
We present a formalism for extending the second moment tight-binding model[1], incorporating ferro- and anti-ferromagnetic interaction terms which are needed for the FeCr system. For antiferromagnetic and paramagnetic materials, an explicit additional variable representing the spin is required. In a mean-field approximation this spin can be eliminated, and the potential becomes explicitly temperature dependent. For ferromagnetic interactions, this degree of freedom can be eliminated, and the formalism reduces to the embedded atom method (EAM[2]), and we show the equivalence of existing EAM potentials to "magnetic" potentials.
Original language | English |
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Title of host publication | TMS 2010 139TH ANNUAL MEETING & EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS CHARACTERIZATION, COMPUTATION AND MODELING AND ENERGY |
Place of Publication | WARRENDALE |
Publisher | MINERALS, METALS & MATERIALS SOC |
Pages | 85-92 |
Number of pages | 8 |
ISBN (Print) | 978-0-87339-752-0 |
Publication status | Published - 2010 |
Event | TMS 2010 Annual Meeting Supplemental Proceedings on Materials Processing and Properties - Seattle Duration: 14 Feb 2010 → 18 Feb 2010 |
Conference
Conference | TMS 2010 Annual Meeting Supplemental Proceedings on Materials Processing and Properties |
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City | Seattle |
Period | 14/02/10 → 18/02/10 |
Keywords / Materials (for Non-textual outputs)
- Iron
- Chromium
- magnetism
- interatomic potential
- FE-CR ALLOYS
- SURFACE TENSION
- POTENTIALS
- ENERGY
- MODEL
- IRON
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Dive into the research topics of 'Interatomic forces for transition metals including magnetism'. Together they form a unique fingerprint.Projects
- 2 Finished
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Network: Mathematical Challenges of Molecular Dynamics - a chemo mathematical forum
1/04/08 → 31/03/11
Project: Research
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