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  Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium

Korbmacher, D., Glensk, A., Duff, A. I., Finnis, M. W., Grabowski, B., & Neugebauer, J. (2019). Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B, 100(10): 104110. doi:10.1103/PhysRevB.100.104110.

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 Urheber:
Korbmacher, Dominique1, Autor           
Glensk, Albert2, Autor           
Duff, Andrew Ian3, Autor           
Finnis, Michael W.4, Autor           
Grabowski, Blazej2, Autor           
Neugebauer, Jörg5, Autor           
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3Scientific Computing Department, STFC Daresbury Laboratory, Hartree Centre, Warrington, UK, ou_persistent22              
4Imperial College London, South Kensington Campus, London, UK, ou_persistent22              
5Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Schlagwörter: Molecular dynamics; Titanium, Ab initio molecular dynamics; Ab initio simulations; Embedded-atom method; Interatomic potential; Omega transformations; Structural phase transition; Temperature range; Transformation temperatures, Temperature
 Zusammenfassung: We present an approach that enables an efficient and accurate study of dynamically unstable crystals over the full temperature range. The approach is based on an interatomic potential fitted to ab initio molecular dynamics energies for both the high- and low-temperature stable phases. We verify by comparison to explicit ab initio simulations that such a bespoke potential, for which we use here the functional form of the embedded atom method, provides accurate transformation temperatures and atomistic features of the transformation. The accuracy of the potential makes it an ideal tool to study the important impact of finite size and finite time effects. We apply our approach to the dynamically unstable β (bcc) titanium phase and study in detail the transformation to the low-temperature stable hexagonal ω phase. We find a large set of previously unreported linear-chain disordered (LCD) structures made up of three types of [111]β linear-chain defects that exhibit randomly disordered arrangements in the (111)β plane. © 2019 American Physical Society.

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Sprache(n): eng - English
 Datum: 2019-09-12
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevB.100.104110
 Art des Abschluß: -

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Projektname : Funding from the European Research Council (ERC) under the EU's Horizon 2020 Research and Innovation Programme (Grant No. 639211) is gratefully acknowledged. A. I. D. and M. W. F. would like to thank the EPSRC Program Grant (Grant No. EP/K008749/1) Material Systems for Extreme Environments (XMat) for financial support. M. W. F. also acknowledges the support of an Alexander von Humboldt Award and A. I. D. the support of the STFC Hartree Centre's Innovation: Return on Research programme, funded by the UK Department for Business, Energy & Industrial Strategy.
Grant ID : -
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)

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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Affiliations:
Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: 11 Band / Heft: 100 (10) Artikelnummer: 104110 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008