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Interatomic forces for transition metals including magnetism

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Original languageEnglish
Title of host publicationTMS 2010 139TH ANNUAL MEETING & EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS CHARACTERIZATION, COMPUTATION AND MODELING AND ENERGY
Place of PublicationWARRENDALE
PublisherMINERALS, METALS & MATERIALS SOC
Pages85-92
Number of pages8
ISBN (Print)978-0-87339-752-0
Publication statusPublished - 2010
EventTMS 2010 Annual Meeting Supplemental Proceedings on Materials Processing and Properties - Seattle
Duration: 14 Feb 201018 Feb 2010

Conference

ConferenceTMS 2010 Annual Meeting Supplemental Proceedings on Materials Processing and Properties
CitySeattle
Period14/02/1018/02/10

Abstract

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.

    Research areas

  • Iron, Chromium, magnetism, interatomic potential, FE-CR ALLOYS, SURFACE TENSION, POTENTIALS, ENERGY, MODEL, IRON

ID: 1276409