An improvedN-body semi-empirical model for body-centred cubic transition metals
Autor: | R Thetford, Graeme J. Ackland |
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Rok vydání: | 1987 |
Předmět: |
Semi empirical model
Physics and Astronomy (miscellaneous) Chemistry Metals and Alloys Mineralogy Thermodynamics Condensed Matter Physics Electronic Optical and Magnetic Materials Metal Molecular dynamics Transition metal visual_art visual_art.visual_art_medium Relaxation (physics) General Materials Science Fermi gas |
Zdroj: | Philosophical Magazine A. 56:15-30 |
ISSN: | 1460-6992 0141-8610 |
Popis: | The recently published semi-empirical potentials of Finnis and Sinclair for the metals V, Nb, Ta, Mo and W appear to give unphysical results for properties involving small interatomic separation. This is remedied by adding to the potentials cores fitted to electron gas calculations on dimers. The adjusted potentials are shown to predict a more realistic pressure-volume relationship. Interstitial formation energies are calculated for various configurations, using quenched molecular dynamics and static relaxation. Some preliminary results on interstitial migration are presented. |
Databáze: | OpenAIRE |
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