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Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations

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dc.contributor.author Tshwane, David M
dc.contributor.author Modiba, Rosinah
dc.date.accessioned 2023-05-12T11:13:40Z
dc.date.available 2023-05-12T11:13:40Z
dc.date.issued 2022-07
dc.identifier.citation Tshwane, D.M. & Modiba, R. 2022. Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations. http://hdl.handle.net/10204/12773 . en_ZA
dc.identifier.isbn 978-0-6397-4426-1
dc.identifier.uri http://hdl.handle.net/10204/12773
dc.description.abstract TiAlV intermetallic alloys are used as key functional materials in various industries due to their superior properties. However, our understanding of their structural phase stabilities is still limited and remains confined. In this work density functional theory approach was employed to investigate the structural and electronic stability of cubic Ti2AlV and tetragonal TiAl2V phases. The stabilities of these structures were determined by calculating the heats of formation and electronic properties. The calculated heats of formation values revealed that both phases are thermodynamically stable since Hf <0. Moreover, it was found that the TiAl2V structure is energetically more stable than Ti2AlV. Also, the partial density of states was studied to investigate the electronic properties. en_US
dc.format Fulltext en_US
dc.language.iso en en_US
dc.relation.uri https://events.saip.org.za/event/225/page/546-the-proceedings-of-saip2022 en_US
dc.source 66th Annual Conference of the South African Institute of Physics, Virtual Conference, Ggeberha, 4-8 July 2022 en_US
dc.subject Cubic Ti2AlV en_US
dc.subject First principle calculations en_US
dc.subject TiAlV en_US
dc.subject Ti-Al-V-based alloys en_US
dc.title Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations en_US
dc.type Conference Presentation en_US
dc.description.pages 68-72 en_US
dc.description.note Paper presented at the 66th Annual Conference of the South African Institute of Physics, Virtual Conference, Ggeberha, 4-8 July 2022 en_US
dc.description.cluster Manufacturing en_US
dc.description.impactarea Powder Metallurgy Technologies en_US
dc.identifier.apacitation Tshwane, D. M., & Modiba, R. (2022). Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations. http://hdl.handle.net/10204/12773 en_ZA
dc.identifier.chicagocitation Tshwane, David M, and Rosinah Modiba. "Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations." <i>66th Annual Conference of the South African Institute of Physics, Virtual Conference, Ggeberha, 4-8 July 2022</i> (2022): http://hdl.handle.net/10204/12773 en_ZA
dc.identifier.vancouvercitation Tshwane DM, Modiba R, Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations; 2022. http://hdl.handle.net/10204/12773 . en_ZA
dc.identifier.ris TY - Conference Presentation AU - Tshwane, David M AU - Modiba, Rosinah AB - TiAlV intermetallic alloys are used as key functional materials in various industries due to their superior properties. However, our understanding of their structural phase stabilities is still limited and remains confined. In this work density functional theory approach was employed to investigate the structural and electronic stability of cubic Ti2AlV and tetragonal TiAl2V phases. The stabilities of these structures were determined by calculating the heats of formation and electronic properties. The calculated heats of formation values revealed that both phases are thermodynamically stable since Hf <0. Moreover, it was found that the TiAl2V structure is energetically more stable than Ti2AlV. Also, the partial density of states was studied to investigate the electronic properties. DA - 2022-07 DB - ResearchSpace DP - CSIR J1 - 66th Annual Conference of the South African Institute of Physics, Virtual Conference, Ggeberha, 4-8 July 2022 KW - Cubic Ti2AlV KW - First principle calculations KW - TiAlV KW - Ti-Al-V-based alloys LK - https://researchspace.csir.co.za PY - 2022 SM - 978-0-6397-4426-1 T1 - Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations TI - Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations UR - http://hdl.handle.net/10204/12773 ER - en_ZA
dc.identifier.worklist 26529 en_US


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