Korzhavyi, PA;
Li, Y;
Soroka, IL;
Lousada, CM;
(2018)
Exploring Configurational Degrees of Freedom in Disordered Solids.
In: Simos, TE and Kalogiratou, Z and Monovasilis, T, (eds.)
Proceedings of the 14th International Conference of Computational Methods in Science and Engineering (ICCMSE 2018), Paper 020003.
AIP (American Institute of Physics) Conference Proceedings: Melville, NY, USA.
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Abstract
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.
| Type: | Proceedings paper |
|---|---|
| Title: | Exploring Configurational Degrees of Freedom in Disordered Solids |
| Event: | 14th International Conference of Computational Methods in Science and Engineering (ICCMSE 2018), 14-18 March 2018, Thessaloniki, Greece |
| Location: | Thessaloniki, GREECE |
| Dates: | 14 March 2018 - 18 March 2018 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.5079045 |
| Publisher version: | https://doi.org/10.1063/1.5079045 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10076613 |
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