English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0006-8F25-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-9B25-2
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Korbmacher, Dominique1, Author              
Glensk, Albert2, Author              
Duff, Andrew Ian3, Author              
Finnis, Michael W.4, Author              
Grabowski, Blazej2, Author              
Neugebauer, Jörg5, Author              
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              

Content

show
hide
Free keywords: 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
 Abstract: 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.

Details

show
hide
Language(s): eng - English
 Dates: 2019-09-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.100.104110
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : 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 : -
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

show
hide
Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : American Physical Society
Pages: 11 Volume / Issue: 100 (10) Sequence Number: 104110 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008