Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
First-principles calculations as a new tool in steel research
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2008 (English)In: 6th European Stainless Steel Conference, Science and Market Helsinki, Finland, June 10-13, 2008: Proceedings / [ed] P. Karjalainen and S. Hertzman, Jernkontoret , 2008, 279-284 p.Conference paper, Published paper (Refereed)
Abstract [en]

Great scepticism over the earliest applications of the first-principles theory to the calculation of the ground state properties of real systems in the 70’s and 80’s has gradually turned into a widespread belief in its quantitative accuracy and predictive power, due to a great number of successful applications to very different systems and problems, so that several leading materials manufacturing companies have initiated first-principles based research programs aimed at design of new materials. However, the role of first-principles calculations in the design process, and, most importantly, their potential, remain quite obscure. We therefore try to give a “balanced” view on the possibilities of first-principles calculations, not only telling success stories, but also discussing their problems and limitations. Then, we demonstrate uniqueness of the information that can be obtained using first-principles methods. Thus we determine their place among the traditional research methods and tools in materials science. In order to show the capabilities of first-principles calculations, we present some recent applications of first-principles methods to investigation of the thermodynamic and kinetic properties of austenitic (including high-nitrogen) and ferritic steels, at the atomic level. Finally, we indicate problems, related to steel research and development, where first-principles methods (together with other experimental or theoretical techniques) can lead to substantial progress or even breakthroughs.

Place, publisher, year, edition, pages
Jernkontoret , 2008. 279-284 p.
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-85774ISBN: 91-974131-9-4 (print)OAI: oai:DiVA.org:kth-85774DiVA: diva2:500127
Conference
6th European Stainless Steel Conference
Note
QC 20120301Available from: 2012-02-13 Created: 2012-02-13 Last updated: 2012-03-01Bibliographically approved

Open Access in DiVA

No full text

Authority records BETA

Korzhavyi, Pavel A.

Search in DiVA

By author/editor
Korzhavyi, Pavel A.Ruban, Andrei V.Johansson, Börje
By organisation
Applied Material Physics
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar

isbn
urn-nbn

Altmetric score

isbn
urn-nbn
Total: 32 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf