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Segregation of allo...
Segregation of alloying elements to stabilize theta ' phase interfaces in Al-Cu based alloys
- Article/chapterEnglish2021
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Elsevier BV,2021
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LIBRIS-ID:oai:DiVA.org:kth-298670
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-298670URI
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https://doi.org/10.1016/j.scriptamat.2021.114006DOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
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QC 20210720
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Interactions of alloying elements (Si, Mg, Mn, Zr, Zn) and vacancies with coherent interfaces of theta' phase in Al-based alloys have been systematically studied by means of ab initio supercell calculations. The interface structure with a half-filled interfacial Cu layer is calculated to be lower in energy (by 0.1 eV per structural vacancy) than the structure with a filled Cu layer; the degree of interface reconstruction depends on the availability of vacancies. The presence of vacancies in the interfacial Cu layer plays a crucial role in the interaction of solutes with coherent theta' phase interfaces. The solute-interface interaction energies are calculated to be much weaker for elements having closed (Cu, Zn) or empty (Mg, Si) d-electron shells than for d-transition metals (Mn, Zr). To clarify the roles of alloying elements and interface structure in the stability of theta' phase precipitates, we analyze the solute-interface interactions in terms of electronic-structure and atomic-size contributions to interatomic bonding.
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Gornostyrev, Yu N.RAS, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia.
(author)
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Korzhavyi, Pavel A.,1966-KTH,Materialvetenskap,RAS, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia.(Swepub:kth)u17nfa0i
(author)
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RAS, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia.Materialvetenskap
(creator_code:org_t)
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In:Scripta Materialia: Elsevier BV2021359-64621872-8456
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