Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 198, Issue -, Pages 475-484Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2012.11.010
Keywords
Pd substituted TiNi compound; Hydrogen storage capacity; Neutron diffraction; Ab initio electronic structure calculation; Structural phase transformation
Funding
- GENCI-CINES [2012-96175]
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In Ti (Ni,Pd) compounds, the hydrogen capacity and the stability of their hydrides decreases when Ni is partially substituted by larger in size Pd atoms. To understand this peculiar behaviour, the crystal structure of TiNi1-xPdxDy (x = 0.1, 0.3 and 0.5) deuterides and the stability of TiNi1-xPdx (0 <= x <= 0.5) intermetallics and their hydrides have been investigated by both neutron diffraction experiments and Density Functional Theory (DFT) calculations. Neutron diffraction shows that at x = 0.1 and 0.3, deuterium absorption induces tetragonal distortion in intermetallics sublattice whereas at x = 0.5 the cubic symmetry is preserved. The structural properties and the heat of formation of TiNi1-xPdx (o <= x <= 0.5) intermetallics and their hydrides have been determined by DFT. These results show that Pd substitution increases the stability of the intermetallics and decreases the stability of the hydrides, which confirms the rule of reverse stability. (c) 2012 Elsevier Inc. All rights reserved.
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