Change search
ReferencesLink to record
Permanent link

Direct link
Solute-grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modeling
Show others and affiliations
2016 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 112, 18-26 p.Article in journal (Refereed) PublishedText
Abstract [en]

The interaction between solute atoms (Mg, Si, Ti) and grain boundaries (GBs) of different types in Al are investigated using two approaches: first principles total energy calculations and large scale atomistic simulations. We have found that both deformation (size effect) and electronic (charge transfer) mechanisms play an important role in solute-GB interaction. The deformation and electronic contributions to GB segregation energy for the considered solutes have been analyzed in dependence on the impurity and the GB type. Mg and Si atoms are calculated to segregate to GBs, while Ti atoms to repel from, GBs in Al. For the case of a symmetric special-type GB the interaction is found to be short-ranged. For a general-type GB the range of GB-solute interaction is found to be considerably longer. A method to estimate the segregation capacity of a GB has been proposed, which takes into account the solute-solute interactions, and shown to be able to correctly describe the GB enrichment in alloying elements. The features of the segregation formation in fine-grained materials produced by severe plastic deformation are discussed.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 112, 18-26 p.
Keyword [en]
Grain-boundary segregation, First principles calculation, Molecular dynamics simulation, Aluminum alloys
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-180476DOI: 10.1016/j.commatsci.2015.10.007ISI: 000366053000003OAI: diva2:895166

QC 20160118

Available from: 2016-01-18 Created: 2016-01-14 Last updated: 2016-01-18Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Korzhavyi, Pavel A.
By organisation
Materials Science and Engineering
In the same journal
Computational materials science
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 44 hits
ReferencesLink to record
Permanent link

Direct link