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An analytic n-body potential for bcc iron
KTH, Skolan för teknikvetenskap (SCI), Fysik, Reaktorfysik.ORCID-id: 0000-0002-6082-8913
2007 (Engelska)Ingår i: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 255, nr 1, s. 37-40Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We have developed an analytic n-body phenomenological potential for bcc iron made of two electron-density functionals representing repulsion via the Thomas-Fermi free-electron gas kinetic energy term and attraction via a square root functional similar to the second moment approximation of the tight-binding scheme. Electron-density is given by radial, hydrogen-like orbitals with effective charges taken as adjustable parameters fitted on experimental and ab-initio data. Although the set of adjustable parameters is small, prediction of static and dynamical properties of iron is in excellent agreement with the experiments. Advantages and shortcomings of this model are discussed with reference to published works.

Ort, förlag, år, upplaga, sidor
2007. Vol. 255, nr 1, s. 37-40
Nyckelord [en]
n-body potentials, atomistic simulation, static and dynamical properties, transition-metals, temperature, simulations, expansion
Nationell ämneskategori
Fysik
Identifikatorer
URN: urn:nbn:se:kth:diva-16500DOI: 10.1016/j.nimb.2006.11.050ISI: 000245336700009Scopus ID: 2-s2.0-33846979458OAI: oai:DiVA.org:kth-16500DiVA, id: diva2:334542
Anmärkning

QC 20110926. 8th International Conference on Computer Simulation of Radiation Effects in Solids Location: Richland, WA Date: JUN 18-23, 2006

Tillgänglig från: 2010-08-05 Skapad: 2010-08-05 Senast uppdaterad: 2017-12-12Bibliografiskt granskad

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Wallenius, Janne

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Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
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