| Issue |
MATEC Web Conf.
Volume 388, 2023
2023 RAPDASA-RobMech-PRASA-AMI Conference Advanced Manufacturing Beyond Borders - The 24th Annual International RAPDASA Conference joined by RobMech, PRASA and AMI, hosted by CSIR and CUT
|
|
|---|---|---|
| Article Number | 07001 | |
| Number of page(s) | 7 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202338807001 | |
| Published online | 15 December 2023 | |
The behaviour of Monazite-(La) at high pressure: a first principles study
1 Materials Modelling Centre, University of Limpopo, South Africa
2 Advanced Materials Division, MINTEK, South Africa
3 The South African Nuclear Energy Corporation Ltd. (Necsa), South Africa
* Corresponding author: lmotsomone@gmail.com
Monazite-(La) has received significant attention due to its interesting physical and chemical properties, such as its high fusion temperature and low solubility. It is useful for applications such as lusting, temperature coating, and proton conduction. The density functional theory (DFT) calculations were carried out to investigate the effect of pressure on the structural and thermodynamic properties of Monazite-La from 0 to 60 GPa. Lattice parameters at zero pressure were found to be in good agreement with experimental studies. Furthermore, the thermodynamic properties predicted that the stability of LaPO4 increased with an increase in pressure. The findings provide a deeper understanding of the structural and thermodynamic properties of Monazite-La under pressure.
© The Authors, published by EDP Sciences, 2023
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.