Mechanism and microkinetics of the formation of titanium and zirconium hydrides in a synthesis wave

1982 ◽  
Vol 18 (4) ◽  
pp. 444-450 ◽  
Author(s):  
A. A. Zenin ◽  
G. A. Nersisyan ◽  
M. D. Nersesyan
Keyword(s):  
Synthesis Wave ◽  
Zirconium Hydrides

scholarly journals Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 29
Author(s):  
Jiayong Zhang ◽  
Yongqiang Cheng ◽  
Alexander I. Kolesnikov ◽  
Jerry Bernholc ◽  
Wenchang Lu ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Excited States ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational States ◽  
Functional Theory ◽  
Hydrogen Deuterium ◽  
Zirconium Hydrides

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH2, γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

scholarly journals How to take into account local concentration in Ising-based Monte-Carlo: illustration with zirconium hydrides

2021 ◽  
Vol 197 ◽  
pp. 110547
Author(s):  
Paul Eyméoud ◽  
Fabienne Ribeiro ◽  
Rémy Besson ◽  
Guy Tréglia
Keyword(s):  
Monte Carlo ◽  
Local Concentration ◽  
Zirconium Hydrides

scholarly journals Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

2015 ◽  
Vol 44 (43) ◽  
pp. 18769-18779 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Veena Tikare ◽  
John A. Mitchell
Keyword(s):  
Mechanical Properties ◽  
Perturbation Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Mechanical Stability ◽  
Zirconium Alloys ◽  
Density Functional Perturbation Theory ◽  
Zirconium Hydrides

The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy Pn3̄m δ-ZrH1.5 phase is not mechanically stable.

91Zr NMR in non-stoichiometric zirconium hydrides, ZrHx (1.55 ⩽ x ⩽ 2)

1993 ◽  
Vol 194 (1) ◽  
pp. 47-51 ◽  
Author(s):  
K. Niedźwiedź ◽  
B. Nowak ◽  
O.J. żogał
Keyword(s):  
Zirconium Hydrides

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

Pressure synthesis of titanium and zirconium hydrides

1973 ◽  
Vol 38 (3) ◽  
pp. 664-666 ◽  
Author(s):  
T. Hanslík ◽  
F. Mareš ◽  
A. Petřina
Keyword(s):  
Pressure Synthesis ◽  
Zirconium Hydrides

H inα-Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects

2014 ◽  
Vol 27 (2) ◽  
pp. 025402 ◽  
Author(s):  
M Christensen ◽  
W Wolf ◽  
C Freeman ◽  
E Wimmer ◽  
R B Adamson ◽  
...  
Keyword(s):  
Dimensional Changes ◽  
Zirconium Hydrides

Zirconium Hydrides and Hafnium Hydrides

1968 ◽  
pp. 241-335 ◽  
Author(s):  
RICHARD L. BECK ◽  
WILLIAM M. MUELLER
Keyword(s):  
Zirconium Hydrides
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