Energy of interaction between carbon impurities in paramagnetic gamma-iron
2015 (English)In: Journal of Experimental and Theoretical Physics, ISSN 1063-7761, E-ISSN 1090-6509, Vol. 120, no 4, 716-724 p.Article in journal (Refereed) Published
The energies of interaction between carbon impurity atoms in paramagnetic fcc iron (austenite) are calculated using electron density functional theory. Point defects in the paramagnetic matrix are described using a statistical approach that takes into account local magnetic fluctuations and atomic relaxation in the environment of impurity atoms. It is shown that, in addition to local deformations, magnetism significantly contributes to the energies of dissolution and interaction of carbon atoms. The values of the carbon-carbon interaction energy are indicative of a significant repulsion between these atoms in the first and second coordination spheres. The results of calculations are consistent with estimates obtained from experimental data on the activity of carbon impurity atoms in iron.
Place, publisher, year, edition, pages
MAIK Nauka/Interperiodica (andamp;#1052;andamp;#1040;andamp;#1048;andamp;#1050; andamp;#1053;andamp;#1072;andamp;#1091;andamp;#1082;andamp;#1072;/andamp;#1048;andamp;#1085;andamp;#1090;andamp;#1077;andamp;#1088;andamp;#1087;andamp;#1077;andamp;#1088;andamp;#1080;andamp;#1086;andamp;#1076;andamp;#1080;andamp;#1082;andamp;#1072;) , 2015. Vol. 120, no 4, 716-724 p.
IdentifiersURN: urn:nbn:se:liu:diva-119596DOI: 10.1134/S1063776115020193ISI: 000355216500016OAI: oai:DiVA.org:liu-119596DiVA: diva2:824843
Funding Agencies|Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Swedish Foundation for Strategic Research (SSF) [10-0026]; Russian Foundation for Basic Research [13-02-00-606a]2015-06-222015-06-222015-06-22