An analytic n-body potential for bcc iron
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
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.
n-body potentials, atomistic simulation, static and dynamical properties, transition-metals, temperature, simulations, expansion
IdentifiersURN: urn:nbn:se:kth:diva-16500DOI: 10.1016/j.nimb.2006.11.050ISI: 000245336700009ScopusID: 2-s2.0-33846979458OAI: oai:DiVA.org:kth-16500DiVA: diva2:334542
QC 20110926. 8th International Conference on Computer Simulation of Radiation Effects in Solids Location: Richland, WA Date: JUN 18-23, 20062010-08-052010-08-052016-05-25Bibliographically approved