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Atomic Density Effects on Temperature Characteristics and Thermal Transport at Grain Boundaries Through a Proper Bin Size Selection

dc.contributor.author Vo, Truongquoc
dc.contributor.author Barışık, Murat
dc.contributor.author Kim, Bohung
dc.contributor.other 03.10. Department of Mechanical Engineering
dc.contributor.other 03. Faculty of Engineering
dc.contributor.other 01. Izmir Institute of Technology
dc.coverage.doi 10.1063/1.4949763
dc.date.accessioned 2017-08-14T07:29:49Z
dc.date.available 2017-08-14T07:29:49Z
dc.date.issued 2016-05-21
dc.description.abstract This 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.sponsorship Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education (NRF-2014R1A1A2057147) en_US
dc.identifier.citation Vo, 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:10.1063/1.4949763 en_US
dc.identifier.doi 10.1063/1.4949763 en_US
dc.identifier.issn 0021-9606
dc.identifier.issn 1089-7690
dc.identifier.scopus 2-s2.0-84971333674
dc.identifier.uri https://doi.org/10.1063/1.4949763
dc.identifier.uri http://hdl.handle.net/11147/6091
dc.language.iso en en_US
dc.publisher American Institute of Physics en_US
dc.relation.ispartof Journal of Chemical Physics en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.subject Crystal atomic structure en_US
dc.subject Grain boundaries en_US
dc.subject Interfacial thermal resistance en_US
dc.subject Potential energy en_US
dc.title Atomic Density Effects on Temperature Characteristics and Thermal Transport at Grain Boundaries Through a Proper Bin Size Selection en_US
dc.type Article en_US
dspace.entity.type Publication
gdc.author.id TR134465
gdc.author.institutional Barışık, Murat
gdc.author.institutional Barışık, Murat
gdc.coar.access open access
gdc.coar.type text::journal::journal article
gdc.description.department İzmir Institute of Technology. Mechanical Engineering en_US
gdc.description.issue 19 en_US
gdc.description.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
gdc.description.scopusquality Q1
gdc.description.volume 144 en_US
gdc.description.wosquality Q1
gdc.identifier.openalex W2406546195
gdc.identifier.pmid 27208965
gdc.identifier.wos WOS:000377712600039
gdc.openalex.fwci 1.241
gdc.openalex.normalizedpercentile 0.84
gdc.opencitations.count 19
gdc.scopus.citedcount 27
gdc.wos.citedcount 23
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