Calculation of Oxygen and Sulfur Average Velocity on the Iron Surface: A Two-dimensional Gas Model Study
2010 (English)In: Steel Research International, ISSN 1611-3683, Vol. 81, no 11, 949-952 p.Article in journal (Refereed) Published
In the present work, a two-dimensional (2D) gas model is derived and used to simulate the average velocity of individual atoms of the surface active elements oxygen and sulfur on the Fe(100) surface. The average velocity of oxygen and sulfur atoms was found to be related to the vibration frequencies and minimal energy barrier. The calculated results are based on data from density functional calculations combined with thermodynamics and statistical physics. The calculated average velocity of oxygen on the Fe (100) is lower than that of sulphur. This is because of the stronger interaction between oxygen and the first iron layer. We conclude that our simple 2D gas model may be useful for simulating and understanding the complex interfacial phenomena in the steelmaking refining process from an atomic point of view.
Place, publisher, year, edition, pages
2010. Vol. 81, no 11, 949-952 p.
average velocity, Oxygen and sulfur, iron surface, 2D gas model
Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-26337DOI: 10.1002/srin.201000110ISI: 000284863500004ScopusID: 2-s2.0-84859567855OAI: oai:DiVA.org:kth-26337DiVA: diva2:371867
QC 201011232010-11-232010-11-232010-12-23Bibliographically approved