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Superioniclike Diffusion in an Elemental Crystal: bcc Titanium
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.ORCID iD: 0000-0002-1379-6656
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Ruhr Univ Bochum, Germany; Russian Acad Sci, Russia.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-1634-5882
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2019 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 123, no 10, article id 105501Article in journal (Refereed) Published
Abstract [en]

Recent theoretical investigations [A. B. Belonoshko et aL Nat. Geosci. 10, 312 (2017)] revealed the occurrence of the concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and semiempirical atomistic simulations to show that a diffusion mechanism analogous to the one predicted for bcc iron at extreme conditions is also operative and of relevance for the high-temperature bcc phase of pure Ti at ambient pressure. The mechanism entails a rapid collective movement of numerous (from two to dozens) neighbors along tangled closed-loop paths in defect-free crystal regions. We argue that this phenomenon closely resembles the diffusion behavior of superionics and liquid metals. Furthermore, we suggest that concerted migration is the atomistic manifestation of vanishingly small co-mode phonon frequencies previously detected via neutron scattering and the mechanism underlying anomalously large and markedly non-Arrhenius self-diffusivities characteristic of bcc Ti.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 123, no 10, article id 105501
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Condensed Matter Physics
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URN: urn:nbn:se:liu:diva-160393DOI: 10.1103/PhysRevLett.123.105501ISI: 000483587200007OAI: oai:DiVA.org:liu-160393DiVA, id: diva2:1353569
Note

Funding Agencies|Olle Engkvist Foundation; Swedish Research Council (VR) [2015-04391, 2014-4750]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMat-LiU) [2009-00971]; VINN Excellence Center Functional Nanoscale Materials (FunMat-2) [2016-05156]

Available from: 2019-09-23 Created: 2019-09-23 Last updated: 2019-12-12

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Sangiovanni, DavideKlarbring, JohanSkripnyak, NataliaGambino, DavideSimak, SergeyAbrikosov, Igor
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