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An analytic n-body potential for bcc iron
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
2007 (English)In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 255, no 1, 37-40 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2007. Vol. 255, no 1, 37-40 p.
Keyword [en]
n-body potentials, atomistic simulation, static and dynamical properties, transition-metals, temperature, simulations, expansion
National Category
Physical Sciences
Identifiers
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: diva2:334542
Note

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

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Wallenius, Janne

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