dc.contributor.author | Pike, Nicholas | |
dc.contributor.author | Løvvik, Ole Martin | |
dc.date.accessioned | 2020-01-06T10:40:00Z | |
dc.date.available | 2020-01-06T10:40:00Z | |
dc.date.created | 2019-06-18T09:50:23Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Computational materials science. 2019, 167 257-263. | nb_NO |
dc.identifier.issn | 0927-0256 | |
dc.identifier.uri | http://hdl.handle.net/11250/2634946 | |
dc.description.abstract | Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most current methods are limited to isotropic systems within the quasiharmonic approximation, our method uses first-principles calculations and includes anharmonic effects to determine the temperature-dependent properties of materials. These include the lattice parameters, anisotropic coefficients of thermal expansion, isotherm bulk modulus, and specific heat at constant pressure. Our method has been tested on two compounds (Cu and AlN) and predicts thermal properties which compare favorably to experimental measurement over a wide temperature range. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Elsevier | nb_NO |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/deed.no | * |
dc.subject | Density functional theory | nb_NO |
dc.subject | Thermal expansion | nb_NO |
dc.subject | Heat capacity | nb_NO |
dc.title | Calculation of the anisotropic coefficients of thermal expansion: A first-principles approach | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | publishedVersion | nb_NO |
dc.rights.holder | © 2019 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/BY-NC-ND/4.0/).T | nb_NO |
dc.source.pagenumber | 257-263 | nb_NO |
dc.source.volume | 167 | nb_NO |
dc.source.journal | Computational materials science | nb_NO |
dc.identifier.doi | 10.1016/j.commatsci.2019.05.045 | |
dc.identifier.cristin | 1705530 | |
cristin.unitcode | 7401,80,62,0 | |
cristin.unitname | Bærekraftig energiteknologi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |