Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study
We present the structural, elastic, electronic, magnetic, and phonon properties of D0c X _3 Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in their respective ground-states at zero pressure using first-principles density functional theory (DFT). The calculated heat of formation for Sc _3...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2024-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ad3a40 |
| _version_ | 1797210162571771904 |
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| author | B O Mnisi E M Benecha M M Tibane |
| author_facet | B O Mnisi E M Benecha M M Tibane |
| author_sort | B O Mnisi |
| collection | DOAJ |
| description | We present the structural, elastic, electronic, magnetic, and phonon properties of D0c X _3 Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in their respective ground-states at zero pressure using first-principles density functional theory (DFT). The calculated heat of formation for Sc _3 Ru, Ti _3 Ru, V _3 Ru, Mn _3 Ru, and Zn _3 Ru are negative, signifying their thermodynamic stability. Meanwhile, we find that Sc _3 Ru, V _3 Ru, Mn _3 Ru, Co _3 Ru, Ni _3 Ru, Cu _3 Ru and Zn _3 Ru alloys are mechanically stable. The electronic properties indicate a metallic nature in all the X _3 Ru alloys due to valence-conduction band overlap at the Fermi energy. Additionally, the phonon dispersion curves suggest that Cr _3 Ru, Fe _3 Ru, Ni _3 Ru, Cu _3 Ru, and Zn _3 Ru are dynamically stable. These results provide a comprehensive overview of the stability, electronic, and mechanical properties of D0c Zn _3 Ru structures, suggesting their suitability for engineering novel alloys in high-temperature structural applications. |
| first_indexed | 2024-04-24T10:06:13Z |
| format | Article |
| id | doaj.art-4b2da7a97e7a465f85e5f9d99af85662 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-04-24T10:06:13Z |
| publishDate | 2024-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-4b2da7a97e7a465f85e5f9d99af856622024-04-12T18:16:19ZengIOP PublishingMaterials Research Express2053-15912024-01-0111404650610.1088/2053-1591/ad3a40Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio studyB O Mnisi0https://orcid.org/0000-0003-1542-3404E M Benecha1M M Tibane2Department of Physics, University of South Africa , Florida Science Campus, 1709, South AfricaCenter for Augmented Intelligence and Data Science, University of South Africa , Florida Science Campus, 1709, South AfricaDepartment of Physics, University of South Africa , Florida Science Campus, 1709, South AfricaWe present the structural, elastic, electronic, magnetic, and phonon properties of D0c X _3 Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in their respective ground-states at zero pressure using first-principles density functional theory (DFT). The calculated heat of formation for Sc _3 Ru, Ti _3 Ru, V _3 Ru, Mn _3 Ru, and Zn _3 Ru are negative, signifying their thermodynamic stability. Meanwhile, we find that Sc _3 Ru, V _3 Ru, Mn _3 Ru, Co _3 Ru, Ni _3 Ru, Cu _3 Ru and Zn _3 Ru alloys are mechanically stable. The electronic properties indicate a metallic nature in all the X _3 Ru alloys due to valence-conduction band overlap at the Fermi energy. Additionally, the phonon dispersion curves suggest that Cr _3 Ru, Fe _3 Ru, Ni _3 Ru, Cu _3 Ru, and Zn _3 Ru are dynamically stable. These results provide a comprehensive overview of the stability, electronic, and mechanical properties of D0c Zn _3 Ru structures, suggesting their suitability for engineering novel alloys in high-temperature structural applications.https://doi.org/10.1088/2053-1591/ad3a40ab-initio calculationsstructural stabilityelectronic and mechanical properties |
| spellingShingle | B O Mnisi E M Benecha M M Tibane Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study Materials Research Express ab-initio calculations structural stability electronic and mechanical properties |
| title | Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study |
| title_full | Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study |
| title_fullStr | Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study |
| title_full_unstemmed | Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study |
| title_short | Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study |
| title_sort | investigation of the thermodynamic structural electronic mechanical and phonon properties of d0c ru based intermetallic alloys an ab initio study |
| topic | ab-initio calculations structural stability electronic and mechanical properties |
| url | https://doi.org/10.1088/2053-1591/ad3a40 |
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