Modiba, RosinahChauke, HNgoepe, P2018-06-182018-06-182017-09Modiba, R., Chauke, H. and Ngoepe, P. 2017. First principle study of Ti50Al50 alloys. 4th International Conference on Titanium Powder Metallurgy & Additive Manufacturing (PMTI), 8-10 September 2017, Xian, Chinahttps://www.scientific.net/KEM.770.224http://hdl.handle.net/10204/10269Paper delivered at the 4th International Conference on Titanium Powder Metallurgy & Additive Manufacturing (PMTI), 8-10 September 2017, Xian, ChinaThe study on the Ti-based materials and its application has been the interest of many research industries. These alloys are known to have an ordered B2 phase at high temperatures and transform to a stable low B19 martensitic phase. First principle approach has been used to study L10, B32, B2 and B19 Ti(sub50)Al(sub50) alloys and the results compared well with the available experimental data. The equilibrium lattice constants are in good agreement with the experimental values (within 3% agreement). Furthermore, the elastic constants of these alloys are calculated, and revealed stability for L10 and B19 structures, while B2 and B32 gave C'<0 (condition of instability).enVASPTiAl alloysHeats of formationElastic constantsPhononConference PresentationModiba, R., Chauke, H., & Ngoepe, P. (2017). First principle study of Ti50Al50 alloys. http://hdl.handle.net/10204/10269Modiba, Rosinah, H Chauke, and P Ngoepe. "First principle study of Ti50Al50 alloys." (2017): http://hdl.handle.net/10204/10269Modiba R, Chauke H, Ngoepe P, First principle study of Ti50Al50 alloys; 2017. http://hdl.handle.net/10204/10269 .TY - Conference Presentation AU - Modiba, Rosinah AU - Chauke, H AU - Ngoepe, P AB - The study on the Ti-based materials and its application has been the interest of many research industries. These alloys are known to have an ordered B2 phase at high temperatures and transform to a stable low B19 martensitic phase. First principle approach has been used to study L10, B32, B2 and B19 Ti(sub50)Al(sub50) alloys and the results compared well with the available experimental data. The equilibrium lattice constants are in good agreement with the experimental values (within 3% agreement). Furthermore, the elastic constants of these alloys are calculated, and revealed stability for L10 and B19 structures, while B2 and B32 gave C'<0 (condition of instability). DA - 2017-09 DB - ResearchSpace DP - CSIR KW - VASP KW - TiAl alloys KW - Heats of formation KW - Elastic constants KW - Phonon LK - https://researchspace.csir.co.za PY - 2017 T1 - First principle study of Ti50Al50 alloys TI - First principle study of Ti50Al50 alloys UR - http://hdl.handle.net/10204/10269 ER -