Relation between thermal expansion and interstitial formation energy in Fe and Cr
2005 (English)In: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, Amsterdam: ELSEVIER , 2005, Vol. 228, 122-125 p.Conference paper (Refereed)
By fitting a potential of modified Finnis-Sinclair type to the thermal expansion of ferromagnetic Fe and paramagnetic Cr, stability of the (I 10) self-interstitial atom is obtained. The resulting potentials are relatively hard, yielding high SIA formation energies. Less hard potentials give lower interstitial formation energy, but predict too small thermal expansion. We also show that the formation energy of the (I 11) SIA depends on distances in-between the 2nd and 3rd neighbour. By raising the value of the pair potential in this region, the energy difference with respect to the (110) configuration calculated with VASP in the PAW approximation can be reproduced.
Place, publisher, year, edition, pages
Amsterdam: ELSEVIER , 2005. Vol. 228, 122-125 p.
, Nuclear instruments & methods in physics research section b-beam interactions with materials and atoms, ISSN 0168-583X
Finnis-Sinclair potential, iron, chromium, thermal expansion
IdentifiersURN: urn:nbn:se:kth:diva-8806DOI: 10.1016/j.nimb.2004.10.032ISI: 000226669800020ScopusID: 2-s2.0-11344289838OAI: oai:DiVA.org:kth-8806DiVA: diva2:14243
7th International Conference on Computer Simulation of Radiation Effects in Solids Helsinki, FINLAND, JUN 28-JUL 02, 2004
QC 201012082005-11-232005-11-232016-04-19Bibliographically approved