Titanium α−ω phase transformation pathway and a predicted metastable structure
dc.contributor.author | Zarkevich, Nikolai | |
dc.contributor.author | Johnson, Duane | |
dc.contributor.author | Johnson, Duane | |
dc.contributor.department | Ames National Laboratory | |
dc.contributor.department | Physics and Astronomy | |
dc.contributor.department | Materials Science and Engineering | |
dc.date | 2018-02-17T11:42:01.000 | |
dc.date.accessioned | 2020-06-29T23:27:17Z | |
dc.date.available | 2020-06-29T23:27:17Z | |
dc.date.copyright | Fri Jan 01 00:00:00 UTC 2016 | |
dc.date.issued | 2016-01-15 | |
dc.description.abstract | <p>As titanium is a highly utilized metal for structural lightweighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.</p> | |
dc.description.comments | <p>This article is from <em>Physical Review B </em>93 (2016): 020104(R), doi:<a href="http://dx.doi.org/10.1103/PhysRevB.93.020104" target="_blank">10.1103/PhysRevB.93.020104</a>. Posted with permission.</p> | |
dc.format.mimetype | application/pdf | |
dc.identifier | archive/lib.dr.iastate.edu/ameslab_pubs/385/ | |
dc.identifier.articleid | 1387 | |
dc.identifier.contextkey | 8070241 | |
dc.identifier.s3bucket | isulib-bepress-aws-west | |
dc.identifier.submissionpath | ameslab_pubs/385 | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/7951 | |
dc.language.iso | en | |
dc.source.bitstream | archive/lib.dr.iastate.edu/ameslab_pubs/385/2016_Zarkevich_TitaniumawPhase.pdf|||Fri Jan 14 23:53:35 UTC 2022 | |
dc.source.uri | 10.1103/PhysRevB.93.020104 | |
dc.subject.disciplines | Condensed Matter Physics | |
dc.subject.disciplines | Engineering Physics | |
dc.subject.disciplines | Metallurgy | |
dc.title | Titanium α−ω phase transformation pathway and a predicted metastable structure | |
dc.type | article | |
dc.type.genre | article | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | 6b6c6b4d-92db-4692-8879-fbf39f63a4ac | |
relation.isAuthorOfPublication | ed24845f-863f-4613-9f76-130602a21b4a | |
relation.isOrgUnitOfPublication | 25913818-6714-4be5-89a6-f70c8facdf7e | |
relation.isOrgUnitOfPublication | 4a05cd4d-8749-4cff-96b1-32eca381d930 | |
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