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Melting of a polycrystalline material
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0002-5307-5757
Show others and affiliations
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.

Place, publisher, year, edition, pages
2013. Vol. 216, no 1, 199-204 p.
Keyword [en]
Argon
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-119060DOI: 10.1140/epjst/e2013-01743-1ISI: 000314364300021Scopus ID: 2-s2.0-84873507587OAI: oai:DiVA.org:kth-119060DiVA: diva2:609517
Funder
Swedish Research Council
Note

QC 20130306

Available from: 2013-03-06 Created: 2013-03-05 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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Belonoshko, Anatoly B.Lukinov, TimofeiRosengren, Anders

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