The electronic structure and magnetic properties of (100) surface of TiFe alloy

Man’kovsky, S.V.; Ostroukhov, A.A.; Floka, V.M.; Cherepin, V. T.

doi:10.1016/s0042-207x(96)00265-5

Cited by 11 publications

(2 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is likely due to very complex electronic or magnetic properties of intermetallic compounds that contain transition and rare Earth metals. For example, the electronic structure, elastic properties, hydrogen diffusion in the bulk, and stoichiometric modifications were reported for LaNi 5 (Tatsumi et al, 2001;Hector et al, 2003;Han et al, 2008;Tezuka et al, 2010;Łodziana et al, 2019) or for TiFe (Mankovsky et al, 1997;Canto and de Coss, 2000;Sahara et al, 2015). The calculations of the surface properties are even more rare, and the simplest crystal terminations were considered like (0001)/(10-10) for LaNi 5 (Han et al, 2008;Hanada et al, 2015;Łodziana et al, 2019) or ( 001) for the face of TiFe (Mankovsky et al, 1997;Canto and de Coss, 2000).…”

Section: Introductionmentioning

confidence: 99%

Surface Properties of LaNi5 and TiFe—Future Opportunities of Theoretical Research in Hydrides

Łodziana

2021

Front. Energy Res.

View full text Add to dashboard Cite

Hydrogen in the solid state compounds is still considered as a safe method of energy storage. The ultimate metal hydrides or other materials that can be used for this purpose remain unknown. Such metal hydrides shall have favorable thermodynamics and kinetics of hydrogen ad/desorption, and it shall be resistant to contamination of H2 and should not constitute any environmental hazards. Theoretical investigations, based on quantum mechanics approach, have a well-established position in modern materials research; however, their application for design of new alloys with tailored properties for reversible hydrogen storage is rarely present in the literature. The mainstream research deals with accurate prediction of thermodynamic and structural properties of hydrides as a function of composition or external parameters. On the other hand, the kinetic effects related to hydrogen transport or interaction between solid and pure or contaminated H2 are more demanding. They cannot be easily automated. We present calculations of the equilibrium crystal shapes for LaNi5 and TiFe—two important materials that show reversible hydrogen cycling near ambient conditions. Understanding of the surface properties is crucial for development of materials with better cyclability or resistance to hydrogen impurities. Indeed, the calculated adsorption energy of carbon oxides or water is stronger than hydrogen. These molecules block the active sites for H2 dissociation, leading to formation of surface oxides. Particularly strong adsorption of CO/CO2 on TiFe explains large degradation of hydrogen storage capacity of this compound by carbon oxides. Over-representation of La on exposed facets of LaNi5 is related to formation of La2O3 and La(OH)3. Such examples show that the present development of computational methods allows reliable studies of intermetallic properties related to their surface or novel catalytic applications.

show abstract

Section: Introductionmentioning

confidence: 99%

Surface Properties of LaNi5 and TiFe—Future Opportunities of Theoretical Research in Hydrides

Łodziana

2021

Front. Energy Res.

View full text Add to dashboard Cite

show abstract

“…All the SHS-prepared FeM compounds have lower maximum (s max ) and remanent (s r ) magnetisation values, as compared with appropriate amorphous compounds, and are soft magnetic materials like many other transition-metal alloys. The FeTi compound was reported to be paramagnetic in the bulk; 11 1 Room-temperature X-ray and magnetic characteristics of FeM (M = B, Cr, VN and Ti) compounds produced by SHS in zero field. The parameters are maximum magnetisation s max (±0.01 emu g -1 ) and remanent magnetisation s r (±0.01 emu g -1 ) recorded in an external field of 10 kOe.…”

mentioning

confidence: 99%