Development of an EAM potential for simulation of radiation damage in Fe-Cr alloys
2004 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 329-33, 1175-1179 p.Article in journal (Refereed) Published
We have developed a set of EAM potentials for simulation of Fe-Cr alloys. By relaxing the requirement of reproducing the pressure-volume relation at short distances and by fitting to the thermal expansion coefficients of Fe and Cr, stability of theself-interstitial could be obtained. For Cr, properties of the paramagnetic state were applied, providing a positive Cauchy pressure. Mixed Fe-Cr pair potentials were fitted to the calculated mixing enthalpy of ferromagnetic Fe-Cr. Simulation of thermal ageing in Fe-Cr alloys using the Fe-20Cr potential exhibited pronounced Cr-precipitation for temperatures below 900 K, a feature not observed at any temperature using a potential fitted to the mixing enthalpy of Fe-5Cr.
Place, publisher, year, edition, pages
2004. Vol. 329-33, 1175-1179 p.
alpha-iron, computer-simulation, thermal-expansion, metals, chromium, pure
IdentifiersURN: urn:nbn:se:kth:diva-23675DOI: 10.1016/j.jnucmat.2004.04.317ISI: 000223505200053ScopusID: 2-s2.0-3342996091OAI: oai:DiVA.org:kth-23675DiVA: diva2:342374
11th International Conference on Fusion Reactor Materials (ICFRM). Kyoto, JAPAN. DEC 07-12, 2003
QC 20100525 QC 20110926.2010-08-102010-08-102016-04-19Bibliographically approved