Tshwane, David MModiba, Rosinah2023-05-122023-05-122022-07Tshwane, D.M. & Modiba, R. 2022. Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations. http://hdl.handle.net/10204/12773 .978-0-6397-4426-1http://hdl.handle.net/10204/12773TiAlV 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.FulltextenCubic Ti2AlVFirst principle calculationsTiAlVTi-Al-V-based alloysConference PresentationTshwane, D. M., & Modiba, R. (2022). Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations. http://hdl.handle.net/10204/12773Tshwane, 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/10204/12773Tshwane DM, Modiba R, Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations; 2022. http://hdl.handle.net/10204/12773 .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 -26529