dc.contributor.author | Ehlers, Flemming J H | |
dc.contributor.author | Dumoulin, Stephane | |
dc.contributor.author | Holmestad, Randi | |
dc.date.accessioned | 2020-12-15T10:59:04Z | |
dc.date.available | 2020-12-15T10:59:04Z | |
dc.date.created | 2014-06-01T18:45:36Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Computational materials science. 2014, 91 200-210. | en_US |
dc.identifier.issn | 0927-0256 | |
dc.identifier.uri | https://hdl.handle.net/11250/2719510 | |
dc.description.abstract | We extend a first principles based hierarchical multi-scale model scheme for describing a fully coherent precipitate in a host lattice to 3D simulations. As our test system, the needle-shaped main hardening Al–Mg–Si alloy precipitate β′′ is chosen. We show that computational costs do not impose practical limits on the modelling: the scheme can probe the full interface energy for physically sized and well isolated precipitates. Examining a series of energetically competitive bulk β′′ configurations, we highlight a series of results: (i) the scatter in the structural parameters for different β′′ configurations clearly exceeds experimental uncertainties also when interaction with the host lattice is taken into account. (ii) Structural and compositional β′′/Al interfaces generally coincide. This implies that precipitate stoichiometry is retained only for the two β′′ configurations with the lowest formation energy (compositions Mg5Al2Si4, Mg4Al3Si4). (iii) β′′–Mg4Al3Si4 emerges as a minimum energy configuration for large precipitates. Finally, (iv) more complete modelling, with precipitates surrounded by Al in all three dimensions, is expected to highlight a non-negligible influence of the precipitate misfit along the main growth (needle) direction. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Elsevier | en_US |
dc.subject | Multi-scale model scheme | en_US |
dc.subject | Precipitate–host lattice interface energies | en_US |
dc.subject | Aluminium alloys | en_US |
dc.subject | First-principles calculations | en_US |
dc.title | 3D modelling of β'' in Al-Mg-Si: towards an atomistic level ab initio based examination of a full precipitate enclosed in a host lattice | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | submittedVersion | en_US |
dc.rights.holder | This is a submitted manuscript of an article published by Elsevier Ltd in Computational Materials Science, 24 May 2014. Published article is available at ScienceDirect https://doi.org/10.1016/j.commatsci.2014.04.060 | en_US |
dc.source.pagenumber | 200-210 | en_US |
dc.source.volume | 91 | en_US |
dc.source.journal | Computational materials science | en_US |
dc.identifier.doi | 10.1016/j.commatsci.2014.04.060 | |
dc.identifier.cristin | 1135780 | |
dc.relation.project | Norges forskningsråd: 205353 | en_US |
dc.relation.project | Notur/NorStore: NN8068K | en_US |
cristin.unitcode | 7401,80,6,6 | |
cristin.unitname | Material- og konstruksjonsmekanikk | |
cristin.ispublished | true | |
cristin.fulltext | preprint | |
cristin.qualitycode | 2 | |