Change search
ReferencesLink to record
Permanent link

Direct link
Ab initio simulations of clustering and precipitation in Al-Mg-Si alloys
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
2007 (English)In: Computational materials science, ISSN 0927-0256, Vol. 40, no 3, 309-318 p.Article in journal (Refereed) Published
Abstract [en]

A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-prin- ciples density functional theory methods. The cluster expansion method is used to extract effective interaction parameters, providing the means for large scale energy calculations of alloy structures. The Mg1Si1 L1(0) structure and structures related to the Mg5Si6 beta '' phase are studied in more detail, and e.g., precipitate/matrix interface energies are presented. Using direct first-principles calculations we show that the former phase is dynamically unstable and thus must be stabilized by the surrounding Al matrix. Monte Carlo simulations and free-energy techniques are used to study the Al rich side of the phase diagram with the current CE parameters, and kinetic Monte Carlo simulations are used to study clustering in the disordered phase. The implications of our findings are discussed in the framework of classical nucleation theories, and we outline possible nucleation mechanisms.

Place, publisher, year, edition, pages
2007. Vol. 40, no 3, 309-318 p.
Keyword [en]
aluminium alloys, first-principles, cluster expansion, ternary alloys, clustering, molecular-dynamics, phase-diagram, transition, pseudopotentials, 1st-principles, systems, model, zones
URN: urn:nbn:se:kth:diva-17003DOI: 10.1016/j.commatsci.2007.01.001ISI: 000249883000001OAI: diva2:335046

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2014-09-24Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Sandberg, Nils
By organisation
Reactor Physics
In the same journal
Computational materials science

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: 43 hits
ReferencesLink to record
Permanent link

Direct link