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First principle study of Ti50Al50 alloys

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dc.contributor.author Modiba, Rosinah
dc.contributor.author Chauke, H
dc.contributor.author Ngoepe, P
dc.date.accessioned 2018-06-18T11:41:13Z
dc.date.available 2018-06-18T11:41:13Z
dc.date.issued 2017-09
dc.identifier.citation Modiba, 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, China en_US
dc.identifier.uri https://www.scientific.net/KEM.770.224
dc.identifier.uri http://hdl.handle.net/10204/10269
dc.description Paper delivered at the 4th International Conference on Titanium Powder Metallurgy & Additive Manufacturing (PMTI), 8-10 September 2017, Xian, China en_US
dc.description.abstract 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). en_US
dc.language.iso en en_US
dc.relation.ispartofseries Worklist;19860
dc.subject VASP en_US
dc.subject TiAl alloys en_US
dc.subject Heats of formation en_US
dc.subject Elastic constants en_US
dc.subject Phonon en_US
dc.title First principle study of Ti50Al50 alloys en_US
dc.type Conference Presentation en_US
dc.identifier.apacitation Modiba, R., Chauke, H., & Ngoepe, P. (2017). First principle study of Ti50Al50 alloys. http://hdl.handle.net/10204/10269 en_ZA
dc.identifier.chicagocitation Modiba, Rosinah, H Chauke, and P Ngoepe. "First principle study of Ti50Al50 alloys." (2017): http://hdl.handle.net/10204/10269 en_ZA
dc.identifier.vancouvercitation Modiba R, Chauke H, Ngoepe P, First principle study of Ti50Al50 alloys; 2017. http://hdl.handle.net/10204/10269 . en_ZA
dc.identifier.ris 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 - en_ZA


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