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[{"key": "dc.contributor.advisor", "value": "Koskinen, Pekka", "language": null, "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Pinomaa, Tatu", "language": null, "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Kaipainen, Joni", "language": null, "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2025-06-02T08:23:08Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2025-06-02T08:23:08Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2025", "language": null, "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/102909", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "T\u00e4ss\u00e4 tutkielmassa tarkastellaan nesteen ja kiinte\u00e4n faasin samanaikaista esiintymist\u00e4 molekyylidynamiikan simulaatioiden avulla. Atomien v\u00e4lisi\u00e4 voimia mallinnetaan tarkalla 2NN-MEAM-potentiaalilla. Gibbs-Thomson-yht\u00e4l\u00f6\u00e4 ja simulaatiotuloksia k\u00e4ytet\u00e4\u00e4n sula-kiinte\u00e4rajapinnan vapaaenergian laskemiseksi alumiinille. Lis\u00e4ksi vertaamme tulosta laajennetulla Gibbs-Thomson-yht\u00e4l\u00f6ll\u00e4 laskettuun arvoon, joka sis\u00e4lt\u00e4\u00e4 rajapinnan entropian vaikutuksen. Saadut tulokset ovat v\u00e4lill\u00e4 120.90\u2013135.47 mJ/m\u00b2 ja l\u00e4hell\u00e4 kirjallisuudessa esitettyj\u00e4 arvoja.\nT\u00e4m\u00e4n lis\u00e4ksi ty\u00f6ss\u00e4 esitet\u00e4\u00e4n uusi optimointiin perustuva menetelm\u00e4 potentiaalin sulamispisteen m\u00e4\u00e4ritt\u00e4miselle, joka pohjautuu nukleaatiosimulaatiotulosten hy\u00f6dynt\u00e4miseen Gibbs-Thomson-yht\u00e4l\u00f6n ja sen laajennuksen avulla. Ty\u00f6ss\u00e4 osoitetaan, ett\u00e4 uudella menetelm\u00e4ll\u00e4 voidaan saada tarkka arvio k\u00e4ytett\u00e4v\u00e4n potentiaalin sulamispisteelle. Uudella menetelm\u00e4ll\u00e4 voidaan nopeuttaa sula-kiinte\u00e4rajapinnan vapaaenergian laskemista ja pienent\u00e4\u00e4 laskentaresurssien k\u00e4ytt\u00f6\u00e4, sill\u00e4 menetelm\u00e4\u00e4 k\u00e4ytett\u00e4ess\u00e4 ei tarvitse tehd\u00e4 erillisi\u00e4 simulaatioita sulamispisteen m\u00e4\u00e4ritt\u00e4miseksi.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.abstract", "value": "In this work, the solid-liquid phase coexistence in aluminum is studied using molecular dynamics simulations. An accurate 2NN MEAM (second nearest neighbor modified embedded atom model) potential is used to model the interatomic interactions. The Gibbs-Thomson equation, together with the simulation results, is used to estimate the solid-liquid interfacial free energy of aluminum. Additionally, we compare the result to that obtained using a recently developed extended Gibbs-Thomson equation, which includes the interfacial entropy contribution. The obtained values range from 120.90 to 135.47 mJ/m\u00b2, agreeing well with available literature values. \nFurthermore, a novel optimization-based method for computing the melting point of the interatomic potential is presented based on the Gibbs-Thomson equation and its extension. We show that the method can be used to obtain a good estimate of the melting point. Moreover, using the method can significantly speed up the calculation of solid-liquid interfacial free energy and save computational resources, as it eliminates the need for separate simulations to obtain the melting point.", "language": "en", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by Paivi Vuorio (paelvuor@jyu.fi) on 2025-06-02T08:23:08Z\nNo. of bitstreams: 0", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2025-06-02T08:23:08Z (GMT). No. of bitstreams: 0\n Previous issue date: 2025", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "68", "language": null, "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.language.iso", "value": "eng", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": null, "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "classical nucleation theory", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "solid-liquid interfacial free energy", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "Gibbs-Thomson equation", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Solid-liquid interfacial free energy of aluminum from molecular dynamics simulations", "language": null, "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "master thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-202506024723", "language": null, "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Matemaattis-luonnontieteellinen tiedekunta", "language": "fi", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Faculty of Sciences", "language": "en", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Fysiikan laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Physics", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": null, "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": null, "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Teoreettinen fysiikka", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Theoretical Physics", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.type.coar", "value": "http://purl.org/coar/resource_type/c_bdcc", "language": null, "element": "type", "qualifier": "coar", "schema": "dc"}, {"key": "dc.rights.copyright", "value": "\u00a9 The Author(s)", "language": "fi", "element": "rights", "qualifier": "copyright", "schema": "dc"}, {"key": "dc.rights.accesslevel", "value": "openAccess", "language": null, "element": "rights", "qualifier": "accesslevel", "schema": "dc"}, {"key": "dc.type.publication", "value": "masterThesis", "language": null, "element": "type", "qualifier": "publication", "schema": "dc"}, {"key": "dc.subject.yso", "value": "molekyylidynamiikka", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.rights.url", "value": "https://rightsstatements.org/page/InC/1.0/", "language": null, "element": "rights", "qualifier": "url", "schema": "dc"}]
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