Experimental and Theoretical Study of Sc2O3 Nanoparticles Under High Pressure
This study investigates the high-pressure structural and vibrational properties of nano-Sc2O3 using a combination of X-ray diffraction, Raman spectroscopy, and theoretical calculations. Nano-Sc2O3 maintains its cubic bixbyite structure up to 26.4 GPa, without evidence of phase transitions, contrasting with bulk Sc2O3, which transitions to a monoclinic phase around 25–28 GPa. Raman spectroscopy reveals a pressure-induced blue shift in the vibrational modes, indicating lattice compression, and the absence of new modes confirms the retention of the cubic symmetry. Theoretical predictions using density functional theory (DFT) closely match the experimental data, validating the computational approach we use to model the pressure-dependent vibrational behavior of nano-Sc2O3. Comparisons with previous studies seem to show that the nanoscale material exhibits enhanced structural stability compared to its bulk counterpart, likely due to size effects and surface energy contributions. These findings provide new insights into the behavior of nanomaterials under extreme conditions and highlight the potential applications of nano-Sc2O3 in high-pressure environments.
Authors
- A. L. J. Pereira (ORCID: https://orcid.org/0000-0003-4757-8080)
- Prachi Tadge (ORCID: https://orcid.org/0000-0003-2513-5406)
- R. Vilaplana (ORCID: https://orcid.org/0000-0003-0504-2157)
- P. Rodríguez‐Hernández (ORCID: https://orcid.org/0000-0002-4148-6516)
- Isabela Machado Horta (ORCID: https://orcid.org/0000-0003-1324-4162)
- Argemiro Soares da Silva Sobrinho (ORCID: https://orcid.org/0000-0001-7227-9176)
- Armstrong Godoy (ORCID: https://orcid.org/0000-0002-6633-9854)
- F. J. Manjón (ORCID: https://orcid.org/0000-0002-3926-1705)
- Cătălin Popescu (ORCID: https://orcid.org/0000-0001-6613-4739)
- Alfonso Muñoz (ORCID: https://orcid.org/0000-0003-3347-6518)
- Sudeshna Ray (ORCID: https://orcid.org/0000-0002-8738-067X)
- J. A. Sans (ORCID: https://orcid.org/0000-0001-9047-3992)
Institutions
- Instituto Tecnológico de Aeronáutica (BR)
- Universidad de La Laguna (ES)
- ALBA Synchrotron (Spain) (ES)
- AISECT University (IN)
- Universitat Politècnica de València (ES)
Publication Details
- Journal
- Minerals
- Published
- 2024-12-27
- DOI
- https://doi.org/10.3390/min15010021
- Citations
- 3
- Primary Topic
- High-pressure geophysics and materials
- Type
- article
- Field-Weighted Citation Impact
- 1.60
Funders
- Diamond Light Source
- European Commission
- Fundação de Amparo à Pesquisa do Estado de São Paulo
- Generalitat Valenciana
- Universitat de València
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Agencia Estatal de Investigación