Theoretical and experimental study of the phase formation for Ti2YAl and Ti2Y′Ga (Y = Co, Fe; Y′ = Cr, Fe). (June 2016)

• Record Type: Journal Article
• Authors: Zhang, X.J.; Liu, Z.H.; Zhang, Y.J.; Liu, H.Y.; Liu, G.D.; Cui, Y.T.; Ma, X.Q.
• Is Part Of: Intermetallics. Volume 73(2016:Jun.)
• Page Start: 26
• Page End: 30
• Publication Date: 2016-06
• Subjects: Magnetic intermetallics -- Magnetic properties -- Ab-into calculations; Intermetallic compounds -- Metallography -- Periodicals; Metallic glasses -- Periodicals; Composés intermétalliques -- Métallographie -- Périodiques; 669.94
• DOI: 10.1016/j.intermet.2016.02.008
• Languages: English
• ISSNs: 0966-9795

Abstract

Abstract: The site preference and phase formation of Ti2 YAl and Ti2 Y′Ga (Y = Co, Fe; Y′ = Cr, Fe) have been investigated by theoretical calculation and experimental study. It has been found that Ti2 CoAl and Ti2 FeAl are stable in Hg2 CuTi-type structure, while Ti2 CrGa and Ti2 FeGa compounds are most likely to form Cu2 MnAl-type structure. These results indicate that not all full-Heusler alloys follow the site preference rule, especially when the transition metals are low-valent metals. The differences of band structures and magnetic properties between Hg2 CuTi-type and Cu2 MnAl-type structures for the above compounds are also studied by first-principles calculation. It has been predicted that Ti2 FeAl, Ti2 FeGa and Ti2 CoAl are half-metallic compounds in Hg2 CuTi-type structure, while their half-metallic properties are completely destroyed as they formed Cu2 MnAl-type structure. Highlights: Ti2 -based Heusler alloys are not necessarily formed in inverse Heusler structure. Half-metallic property is very sensitive to atomic occupation. Hg2 CuTi-type structure is most favored for Ti2 FeAl and Ti2 CoAl. Ti2 CrGa and Ti2 FeGa compounds are most likely to form in Cu2 MnAl-type structure.