Atomistic modeling of materials under extreme pressure
2014 (English)Licentiate thesis, comprehensive summary (Other academic)
This thesis is dealing with simulation of polycrystalline materials underthe conditions of anisotropic pressure and temperature. Work has been carriedout in three steps: 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. 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. 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.
TRITA-FYS, ISSN 0280-316X ; 2014:28
Condensed Matter Physics
Research subject Physics
IdentifiersURN: urn:nbn:se:kth:diva-145172ISBN: 978-91-7595-192-8OAI: oai:DiVA.org:kth-145172DiVA: diva2:723404
2014-06-04, sal FB55, AlbaNova Universitetscentrum, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Vitos, Levente, Professor
Belonoshko, Anatoly, Professor
QC 201406112014-06-112014-05-132014-06-11Bibliographically approved
List of papers