| 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
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|---|---|---|
| Article Number | 07012 | |
| Number of page(s) | 9 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202338807012 | |
| Published online | 15 December 2023 | |
Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study
Materials Modelling Centre, University of Limpopo, Private Bag X1106, Sovenga 0727, South Africa
* Corresponding author: thapelosegoarihle@gmail.com
There is a demand for platinum group minerals (PGMs) due to the increase in various applications such as electronics, industrial and medical. Sperrylite (PtAs2) is one of the major PGMs, however its recovery by flotation has been reported to be poor. The understanding of bulk properties of PtAs2 is still necessary for the recovery of minerals from ore deposits. The structural and dynamical properties of the PtAs2 are investigated using a computational modelling technique, i.e. molecular dynamics (MD). An accurate MD simulation requires the availability of robust interatomic potentials. In this article, the refined potential model was able to reproduce the lattice parameters and elastic properties, which are in good agreement with those from literature. Furthermore, the potential model was able to predict the melting point of PtAs2 at higher temperatures.
© 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.
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