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Exploring configurational degrees of freedom in disordered solids
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-0086-5536
2018 (English)In: International Conference of Computational Methods in Sciences and Engineering 2018 (ICCMSE 2018), American Institute of Physics (AIP), 2018, Vol. 2040, article id 020003Conference paper, Published paper (Refereed)
Abstract [en]

Recent computational modeling studies of configurational degrees of freedom in oxide-hydroxides of aluminum and copper are reviewed. Density functional theory calculations are employed to investigate the effect of hydrogen on the structural stability of gamma-alumina and to explore the configurational space of cuprous hydroxide CuOH. Free energy modeling, taking into account configurational and vibrational degrees of freedom, shows that the studied hydrogenated oxides of aluminum and copper are metastable compounds, whereas the respective oxides are thermodynamically stable phases. Selected structural and optical properties of the studied compounds, evaluated using a hybrid functional approach, are reported and compared with available experimental data.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2018. Vol. 2040, article id 020003
Series
AIP Conference Proceedings, ISSN 0094-243X ; 2040
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-241387DOI: 10.1063/1.5079045ISI: 000467966400002Scopus ID: 2-s2.0-85058654905ISBN: 9780735417663 (print)OAI: oai:DiVA.org:kth-241387DiVA, id: diva2:1281131
Conference
International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018, The Met Hotel, Thessaloniki, Greece, 14 March 2018 through 18 March 2018
Funder
Swedish Nuclear Fuel and Waste Management Company, SKBSwedish Foundation for Strategic Research
Note

QC 20190121

Available from: 2019-01-21 Created: 2019-01-21 Last updated: 2019-10-09Bibliographically approved

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Korzhavyi, Pavel A.Li, YunguoLousada, Claudio M.

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