Mathabathe, Maria NModiba, RosinahBolokang, Amogelang S2023-03-222023-03-222021-08Mathabathe, M.N., Modiba, R. & Bolokang, A.S. 2021. The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters. <i>Surfaces and Interfaces, 25.</i> http://hdl.handle.net/10204/126962468-0230https://doi.org/10.1016/j.surfin.2021.101173http://hdl.handle.net/10204/12696The effect of Nb, Sn, Mn, and Si at a concentration of (0.3-2 at. %) on -TiAl based alloys’ preferential occupancy, interfacial energetics and mechanical properties were investigated by density functional theory (DFT) encompassed by the typical gradient estimation configuration and substantiated by experimental work. The site occupancies, elastic constants, shear and bulk modulus, B/G ratio, Poisson's ratio, hardness and universal anisotropy are systematically elucidated. The results indicated that Mn adamantly occupies Ti sites, while the Nb, Sn and Si occupy Al sites, with no significant influence on the alloy composition in-terms of their site preference. Interfacial energy of /a2-M system is the prerequisite energy to generate an interface from bulk materials. The stability criteria were satisfied attributable to Cij’s values greater than zero. The overall mechanical properties of the substitutional solid solution-TiAl alloy exhibited improved ductility. The alloy was produced by vacuum arc melting, with subsequent annealing to achieve homogeneity. The TEM results demonstrated that the a2/ interface boundaries yielded the -TiAl {111} <110>||a2-Ti3Al (0001)<110> orientation relationship.AbstractenDFT calculationsInterfaceSite-occupancyTransmission Electron MicroscopyTEMTitanium aluminides-TiAlArticleMathabathe, M. N., Modiba, R., & Bolokang, A. S. (2021). The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters. <i>Surfaces and Interfaces, 25</i>, http://hdl.handle.net/10204/12696Mathabathe, Maria N, Rosinah Modiba, and Amogelang S Bolokang "The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters." <i>Surfaces and Interfaces, 25</i> (2021) http://hdl.handle.net/10204/12696Mathabathe MN, Modiba R, Bolokang AS. The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters. Surfaces and Interfaces, 25. 2021; http://hdl.handle.net/10204/12696.TY - Article AU - Mathabathe, Maria N AU - Modiba, Rosinah AU - Bolokang, Amogelang S AB - The effect of Nb, Sn, Mn, and Si at a concentration of (0.3-2 at. %) on -TiAl based alloys’ preferential occupancy, interfacial energetics and mechanical properties were investigated by density functional theory (DFT) encompassed by the typical gradient estimation configuration and substantiated by experimental work. The site occupancies, elastic constants, shear and bulk modulus, B/G ratio, Poisson's ratio, hardness and universal anisotropy are systematically elucidated. The results indicated that Mn adamantly occupies Ti sites, while the Nb, Sn and Si occupy Al sites, with no significant influence on the alloy composition in-terms of their site preference. Interfacial energy of /a2-M system is the prerequisite energy to generate an interface from bulk materials. The stability criteria were satisfied attributable to Cij’s values greater than zero. The overall mechanical properties of the substitutional solid solution-TiAl alloy exhibited improved ductility. The alloy was produced by vacuum arc melting, with subsequent annealing to achieve homogeneity. The TEM results demonstrated that the a2/ interface boundaries yielded the -TiAl {111} <110>||a2-Ti3Al (0001)<110> orientation relationship. DA - 2021-08 DB - ResearchSpace DP - CSIR J1 - Surfaces and Interfaces, 25 KW - DFT calculations KW - Interface KW - Site-occupancy KW - Transmission Electron Microscopy KW - TEM KW - Titanium aluminides KW - -TiAl LK - https://researchspace.csir.co.za PY - 2021 SM - 2468-0230 T1 - The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters TI - The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters UR - http://hdl.handle.net/10204/12696 ER -24627