Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study
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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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EDP Sciences
2023-01-01
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| Series: | MATEC Web of Conferences |
| Online Access: | https://www.matec-conferences.org/articles/matecconf/pdf/2023/15/matecconf_rapdasa2023_07012.pdf |
| _version_ | 1797343881968222208 |
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| author | Ntobeng Segoarihle Mehlape Mofuti Mkhonto Peace Ngoepe Phuti |
| author_facet | Ntobeng Segoarihle Mehlape Mofuti Mkhonto Peace Ngoepe Phuti |
| author_sort | Ntobeng Segoarihle |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-08T10:54:15Z |
| format | Article |
| id | doaj.art-6ae82e727cc8473ca4a457de396b7de0 |
| institution | Directory Open Access Journal |
| issn | 2261-236X |
| language | English |
| last_indexed | 2024-03-08T10:54:15Z |
| publishDate | 2023-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | MATEC Web of Conferences |
| spelling | doaj.art-6ae82e727cc8473ca4a457de396b7de02024-01-26T16:40:09ZengEDP SciencesMATEC Web of Conferences2261-236X2023-01-013880701210.1051/matecconf/202338807012matecconf_rapdasa2023_07012Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics studyNtobeng Segoarihle0Mehlape Mofuti1Mkhonto Peace2Ngoepe Phuti3Materials Modelling Centre, University of LimpopoMaterials Modelling Centre, University of LimpopoMaterials Modelling Centre, University of LimpopoMaterials Modelling Centre, University of LimpopoThere 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.https://www.matec-conferences.org/articles/matecconf/pdf/2023/15/matecconf_rapdasa2023_07012.pdf |
| spellingShingle | Ntobeng Segoarihle Mehlape Mofuti Mkhonto Peace Ngoepe Phuti Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study MATEC Web of Conferences |
| title | Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study |
| title_full | Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study |
| title_fullStr | Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study |
| title_full_unstemmed | Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study |
| title_short | Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study |
| title_sort | structural and dynamical properties of sperrylite ptas2 a molecular dynamics study |
| url | https://www.matec-conferences.org/articles/matecconf/pdf/2023/15/matecconf_rapdasa2023_07012.pdf |
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