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Impact of crystal lattice defects on crystal melting: A molecular dynamics study
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
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.

Place, publisher, year, edition, pages
2013. Vol. 79, 95-98 p.
Keyword [en]
Superheating, Overheating, Lennard-Jonesium, Melting
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-132197DOI: 10.1016/j.commatsci.2013.06.026ISI: 000324471100014Scopus ID: 2-s2.0-84879937895OAI: oai:DiVA.org:kth-132197DiVA: diva2:659229
Note

QC 20131024

Available from: 2013-10-24 Created: 2013-10-24 Last updated: 2017-12-06Bibliographically 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
2. Computer simulation of materialsunder extreme conditions
Open this publication in new window or tab >>Computer simulation of materialsunder extreme conditions
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transitions to provide some interpretation of experimental data andexplain enigmatic phenomena in interior of the Earth.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2016. ix, 83 p.
Series
TRITA-FYS, ISSN 0280-316X ; 2016:27
Keyword
ab initio, molecular dynamics, phase transition, metadynamics
National Category
Condensed Matter Physics
Research subject
Physics
Identifiers
urn:nbn:se:kth:diva-188146 (URN)9789177290353 (ISBN)
Public defence
2016-06-15, FB52, Albanova Universitetscentrum, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20160615

Available from: 2016-06-15 Created: 2016-06-07 Last updated: 2016-06-15Bibliographically approved

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Lukinov, TymofiyRosengren, AndersBelonoshko, Anatoly B.

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