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Modeling of alloy steels
KTH, Superseded Departments, Materials Science and Engineering. (Applied Materials Physics)ORCID iD: 0000-0003-2832-3293
KTH, Superseded Departments, Materials Science and Engineering. (Applied Materials Physics)ORCID iD: 0000-0002-9920-5393
KTH, Superseded Departments, Materials Science and Engineering. (Applied Materials Physics)
2002 (English)In: Materials Today, ISSN 1369-7021, Vol. 5, no 10, 14-23 p.Article, review/survey (Refereed) Published
Abstract [en]

The use of computational quantum mechanics for the theoretical modeling of material properties of steel was described. Steel properties depend on the microstructure formed during the manufacturing process as well as on the concentartion and distribution of alloying elements and impurities. The computational methods allows reserachers to separate the effect of alloying elements on physical and chemical properties and to map the compositional distribution into the property distribution with arbitrary accuracy. The computational material design approach based on quantum theory with thermodynamics constitutes a profound advance in the design process of industrially relevant materials.

Place, publisher, year, edition, pages
2002. Vol. 5, no 10, 14-23 p.
Keyword [en]
Binding energy, Carrier concentration, Elastic moduli, Electron gas, Electronic structure, Green's function, Mathematical models, Plastic deformation, Polycrystals, Probability density function, Quantum theory, Solid state physics
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-85607DOI: 10.1016/S1369-7021(02)01027-1OAI: oai:DiVA.org:kth-85607DiVA: diva2:500097
Note
QC 20120815Available from: 2012-02-13 Created: 2012-02-13 Last updated: 2012-08-15Bibliographically approved

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Vitos, LeventeKorzhavyi, Pavel

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