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Metadynamics study of fcc-bcc phase transition in Xenon at high pressure and temperature
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0002-5307-5757
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0002-2076-5911
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
(English)Manuscript (preprint) (Other academic)
Identifiers
URN: urn:nbn:se:kth:diva-146289OAI: oai:DiVA.org:kth-146289DiVA: diva2:723609
Note

QS 2014

Available from: 2014-06-11 Created: 2014-06-11 Last updated: 2014-06-11Bibliographically approved
In thesis
1. Atomistic modeling of materials under extreme pressure
Open this publication in new window or tab >>Atomistic modeling of materials under extreme pressure
2014 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is dealing with simulation of polycrystalline materials underthe conditions of anisotropic pressure and temperature. Work has been carriedout in three steps:ˆ Research of the inuence of point defects and grain boundaries on theprocess of melting. The inuence of defects' concentration, grain sizeand lattice direction mismatch on the superheating temperature wasstudied.ˆ Investigation of the boundaries of application of the metadynamics methodto the simple atomic model with Buckingham interaction. The solidsolidphase transition, where one of the phases has temperature inducedstability was conrmed. We found the optimal size of simulation boxto study the solid-solid phase transitions using the metadynamics technique.ˆ A model of polycrystalline materials based on macroscopic approximationwas formulated. This model was applied to the model of the polycrystallinematerial using cellular automata. Using this approximationthe eect of anisotropic stress caused by anisotropic heating was studied.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2014. vi, 47 p.
Series
TRITA-FYS, ISSN 0280-316X ; 2014:28
National Category
Condensed Matter Physics
Research subject
Physics
Identifiers
urn:nbn:se:kth:diva-145172 (URN)978-91-7595-192-8 (ISBN)
Presentation
2014-06-04, sal FB55, AlbaNova Universitetscentrum, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20140611

Available from: 2014-06-11 Created: 2014-05-13 Last updated: 2014-06-11Bibliographically approved

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Lukinov, TymofiyRosengren, AndersBelonoshko, Anatoly B.

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