<div class="csl-bib-body">
<div class="csl-entry">Qin, L. (2019). <i>Early-stage nucleation in metallic materials: A computational study using Monte Carlo and rare event sampling methods</i> [Dissertation, Technische Universität Wien]. reposiTUm. https://doi.org/10.34726/hss.2019.74460</div>
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dc.identifier.uri
https://doi.org/10.34726/hss.2019.74460
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/1470
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dc.description
Abweichender Titel nach Übersetzung der Verfasserin/des Verfassers
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dc.description.abstract
Nucleation is the initial stage of a first-order phase transition, such as vapor-liquid condensation, crystallization and precipitation, when the system evolves from the thermodynamic metastable state into a stable state. In metallic systems, the nucleation process determines the kinetics of new phase formation, and strongly influences the evolution of intermediate products during phase transition. The nucleation mechanism has drawn the academic attention for years, but there are still many questions remaining unsolved. The well-known Classical Nucleation Theory (CNT) captures the essence of nucleation, but the macroscopic description of the very small critical nucleus also calls into question in real applications. In this work, the atomistic Monte Carlo simulation technique combined with enhanced sampling methods is used to investigate the nucleation mechanism in binary metallic systems. Profound insights into microscopic aspects of the nucleation mechanism are provided and compared with the concepts from CNT, such as the cluster description, interfacial energy, nucleation energy barrier and driving force. The enhanced sampling methods provide a plausible way to bridge the gap between continuum modelling and atomic simulations, which enables the validation of classical theories or other non-classical continuum modelling by computational experiments in atomic dimension. Additionally, a novel and efficient way, the Reweighted Partial Path (RPP) method, is developed and proposed to compute free energy profiles for diffusive processes in single Transition Interface Sampling (TIS) or Forward Flux Sampling (FFS) simulations. The method employs a partial path reweighting strategy, based on the memory loss assumption for diffusive systems, to derive the equilibrium distribution of states along a chosen order parameter from TIS or FFS trajectories. No additional calculations, such as, reverse TIS or Umbrella Sampling are required.
en
dc.language
English
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dc.language.iso
en
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dc.rights.uri
http://rightsstatements.org/vocab/InC/1.0/
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dc.subject
Keimbildung
de
dc.subject
Monte-Carlo-Simulation
de
dc.subject
Stichprobenverfahren bei seltenen Ereignissen
de
dc.subject
nucleation
en
dc.subject
monte carlo simulation
en
dc.subject
rare event sampling
en
dc.title
Early-stage nucleation in metallic materials: A computational study using Monte Carlo and rare event sampling methods
en
dc.title.alternative
Frühstadium der Keimbildung in metallischen Werkstoffen: Eine rechnergestützte Studie unter Verwendung von Monte-Carlo- und Selten-Ereignis-Stichprobenverfahren
de
dc.type
Thesis
en
dc.type
Hochschulschrift
de
dc.rights.license
In Copyright
en
dc.rights.license
Urheberrechtsschutz
de
dc.identifier.doi
10.34726/hss.2019.74460
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dc.contributor.affiliation
TU Wien, Österreich
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dc.rights.holder
Lin Qin
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dc.publisher.place
Wien
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tuw.version
vor
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tuw.thesisinformation
Technische Universität Wien
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tuw.publication.orgunit
E308 - Institut für Werkstoffwissenschaft und Werkstofftechnologie
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dc.type.qualificationlevel
Doctoral
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dc.identifier.libraryid
AC15568728
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dc.description.numberOfPages
178
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dc.identifier.urn
urn:nbn:at:at-ubtuw:1-134220
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dc.thesistype
Dissertation
de
dc.thesistype
Dissertation
en
dc.rights.identifier
In Copyright
en
dc.rights.identifier
Urheberrechtsschutz
de
tuw.advisor.staffStatus
staff
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tuw.advisor.orcid
0000-0003-4733-4027
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item.cerifentitytype
Publications
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item.openaccessfulltext
Open Access
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item.fulltext
with Fulltext
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item.languageiso639-1
en
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item.grantfulltext
open
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item.openairetype
doctoral thesis
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item.openairecristype
http://purl.org/coar/resource_type/c_db06
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item.mimetype
application/pdf
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crisitem.author.dept
E308 - Institut für Werkstoffwissenschaft und Werkstofftechnologie
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crisitem.author.parentorg
E300 - Fakultät für Maschinenwesen und Betriebswissenschaften