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Atomistic modeling of materials under extreme pressure
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0002-5307-5757
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: urn:nbn:se:kth:diva-145172ISBN: 978-91-7595-192-8 (print)OAI: oai:DiVA.org:kth-145172DiVA: diva2:723404
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
List of papers
1. Melting of a polycrystalline material
Open this publication in new window or tab >>Melting of a polycrystalline material
Show others...
2013 (English)In: The European Physical Journal Special Topics, ISSN 1951-6355, E-ISSN 1951-6401, Vol. 216, no 1, 199-204 p.Article in journal (Refereed) Published
Abstract [en]

Calculating the melting temperature of a solid with a known model of interaction between atoms is nowadays a comparatively simple task. However, when one simulates a single crystal by molecular dynamics method, it does not normally melt at the melting temperature. Instead, one has to significantly overheat it. Yet, a real material melts at the melting point. Here we investigate the impact of the defects and the grain boundaries on melting. We demonstrate that defects and grain boundaries have similar impact and make it possible to simulate melting in close vicinity of thermodynamic melting temperature. We also show that the Z method might be non-applicable in discriminating a stable submelting phase.

Keyword
Argon
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-119060 (URN)10.1140/epjst/e2013-01743-1 (DOI)000314364300021 ()2-s2.0-84873507587 (Scopus ID)
Funder
Swedish Research Council
Note

QC 20130306

Available from: 2013-03-06 Created: 2013-03-05 Last updated: 2017-12-06Bibliographically approved
2. Impact of crystal lattice defects on crystal melting: A molecular dynamics study
Open this publication in new window or tab >>Impact of crystal lattice defects on crystal melting: A molecular dynamics study
2013 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 79, 95-98 p.Article in journal (Refereed) Published
Abstract [en]

An ideal infinite lattice, when subjected to heating does not melt at the thermodynamic melting temperature. Instead, it remains solid metastably up to considerably higher temperatures. This effect is called superheating. We performed a molecular dynamics simulation of Xenon using Lennard-Jonesium potential with several types of defects. We observed a superheating effect on the chosen model for several pressures and found that the presence of grain inclusion or grain interface eliminates the superheating effect.

Keyword
Superheating, Overheating, Lennard-Jonesium, Melting
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-132197 (URN)10.1016/j.commatsci.2013.06.026 (DOI)000324471100014 ()2-s2.0-84879937895 (Scopus ID)
Note

QC 20131024

Available from: 2013-10-24 Created: 2013-10-24 Last updated: 2017-12-06Bibliographically approved
3. Metadynamics study of fcc-bcc phase transition in Xenon at high pressure and temperature
Open this publication in new window or tab >>Metadynamics study of fcc-bcc phase transition in Xenon at high pressure and temperature
(English)Manuscript (preprint) (Other academic)
Identifiers
urn:nbn:se:kth:diva-146289 (URN)
Note

QS 2014

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

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Thesis(1549 kB)111 downloads
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Lukinov, Tymofiy

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