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dc.contributor.authorVo, Truongquoc
dc.contributor.authorBarışık, Murat
dc.contributor.authorKim, Bohung
dc.date.accessioned2017-08-14T07:29:49Z
dc.date.available2017-08-14T07:29:49Z
dc.date.issued2016-05-21
dc.identifier.citationVo, T.Q., Barışık, M., and Kim, B. (2016). Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection. Journal of Chemical Physics, 144(19). doi:10.1063/1.4949763en_US
dc.identifier.issn0021-9606
dc.identifier.urihttps://doi.org/10.1063/1.4949763
dc.identifier.urihttp://hdl.handle.net/11147/6091
dc.description.abstractThis study focuses on the proper characterization of temperature profiles across grain boundaries (GBs) in order to calculate the correct interfacial thermal resistance (ITR) and reveal the influence of GB geometries onto thermal transport. The solid-solid interfaces resulting from the orientation difference between the (001), (011), and (111) copper surfaces were investigated. Temperature discontinuities were observed at the boundary of grains due to the phonon mismatch, phonon backscattering, and atomic forces between dissimilar structures at the GBs. We observed that the temperature decreases gradually in the GB area rather than a sharp drop at the interface. As a result, three distinct temperature gradients developed at the GB which were different than the one observed in the bulk solid. This behavior extends a couple molecular diameters into both sides of the interface where we defined a thickness at GB based on the measured temperature profiles for characterization. Results showed dependence on the selection of the bin size used to average the temperature data from the molecular dynamics system. The bin size on the order of the crystal layer spacing was found to present an accurate temperature profile through the GB. We further calculated the GB thickness of various cases by using potential energy (PE) distributions which showed agreement with direct measurements from the temperature profile and validated the proper binning. The variation of grain crystal orientation developed different molecular densities which were characterized by the average atomic surface density (ASD) definition. Our results revealed that the ASD is the primary factor affecting the structural disorders and heat transfer at the solid-solid interfaces. Using a system in which the planes are highly close-packed can enhance the probability of interactions and the degree of overlap between vibrational density of states (VDOS) of atoms forming at interfaces, leading to a reduced ITR. Thus, an accurate understanding of thermal characteristics at the GB can be formulated by selecting a proper bin size.en_US
dc.description.sponsorshipBasic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education (NRF-2014R1A1A2057147)en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physics Publishingen_US
dc.relation.isversionof10.1063/1.4949763en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCrystal atomic structureen_US
dc.subjectGrain boundariesen_US
dc.subjectInterfacial thermal resistanceen_US
dc.subjectPotential energyen_US
dc.titleAtomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selectionen_US
dc.typearticleen_US
dc.contributor.authorIDTR134465en_US
dc.contributor.iztechauthorBarışık, Murat
dc.relation.journalJournal of Chemical Physicsen_US
dc.contributor.departmentİYTE, Mühendislik Fakültesi, Makina Mühendisliği Bölümüen_US
dc.identifier.volume144en_US
dc.identifier.issue19en_US
dc.identifier.wosWOS:000377712600039
dc.identifier.scopusSCOPUS:2-s2.0-84971333674
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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