NMR study comparing the electronic structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Zr</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Ti</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow>

Korn, C.

doi:10.1103/physrevb.28.95

Cited by 51 publications

(6 citation statements)

References 30 publications

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“…The Fermi energy E F of cubic ZrH 2 is located on a peak of high DOS which is associated with a dispersionless doubly degenerate band in the [111] GL direction of the fcc Brillouin zone. This degeneracy is lifted by the tetragonal distortion leading to a decrease of the DOS at E F in the tetragonal phase; this result is in agreement with suggestions based on experimental observations [5][6][7][8][9][10][11] and previous calculations [2][3][4]. The hydrides in the two phases are clearly metallic.…”

Section: Embrittlement and The Bistable Crystal Structure Of Zirconiusupporting

confidence: 91%

“…He finds that ZrH 2 is an insulator in both the cubic and tetragonal phases. This result is in complete contradiction with both theoretical calculations [2][3][4] which are not cited in Ackland's Letter and experimental data which include electronic specific heat [5,6], magnetic susceptibility [6,7], thermoelectric power [6,8], and nuclear magnetic resonance [9][10][11], where ZrH 2 is found to be metallic.…”

Section: Embrittlement and The Bistable Crystal Structure Of Zirconiucontrasting

confidence: 65%

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Embrittlement and the Bistable Crystal Structure of Zirconium Hydride

Ackland¹

1998

Phys. Rev. Lett.

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Section: Embrittlement and The Bistable Crystal Structure Of Zirconiusupporting

confidence: 91%

Section: Embrittlement and The Bistable Crystal Structure Of Zirconiucontrasting

confidence: 65%

Embrittlement and the Bistable Crystal Structure of Zirconium Hydride

Ackland¹

1998

Phys. Rev. Lett.

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“…Recently, zirconium hydride is included in the hydride fuels because of its excellent stability under irradiation conditions . Therefore, there are a large number of studies − devoted to the characteristics of zirconium hydrides.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Different Polymorphs of Crystalline Zirconium Hydride

et al. 2010

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We present a detailed study on the electronic structure, mechanical properties, phase stability, and thermodynamic properties of four polymorphs of crystalline zirconium hydride by using density functional theory within the generalized gradient approximation. An analysis of electronic structure shows that the zirconium hydrides retain metallic bonding over the whole hydrogen composition range. The calculated mechanical properties indicate that -Zr 2 H and γ-ZrH are ductile, while δ-ZrH 1.5 and ε-ZrH 2 are brittle compared with R-Zr. The hydrides change from ductile to brittle in the order of -Zr 2 H, γ-ZrH, ε-ZrH 2 , and δ-ZrH 1.5 . The formation enthalpies are negative for the four hydrides at the ambient pressure indicating that they are thermodynamically stable. Only the δ phase is thermodynamically stable in the whole pressure range. As the temperature increases, the decomposition reactions of the four hydrides are more and more favorable thermodynamically. The δ phase is thermodynamically easier to decompose than the others in the whole temperature range.

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“…relevant to the Zr 2 H [1 1 1] -fcc compound, and more generally to any fcc sub-stoichiometric hydride, as depicted on figure 9. This figure, compiling atomic-scale simulations and experimental data about the influence of the H hydrogen content on the lattice parameters of fct or fcc hydrides ZrH x [34][35][36][37], clearly indicates that the range of variation of cubic lattice parameter for x between 0.5 and 2 should be [4.66 Å: 4.80 Å]. This interval corresponds to the gray zone in figure 8.…”

Section: Relation With Hydride Habit Planesmentioning

confidence: 83%

Atomic-scale study of stacking faults in Zr hydrides and implications on hydride formation

Besson

Thuinet

Louchez

2018

J. Phys.: Condens. Matter

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We performed atomic-scale ab initio calculations to investigate the stacking fault (SF) properties of the metastable ζ-ZrH zirconium hydride. The effect of H near the SF was found to entail the existence of negative SF energies, showing that the ζ compound is probably unstable with respect to shearing in the basal plane. The effect of temperature on SFs was investigated by means of free energy calculations in the quasiharmonic approximation. This evidenced unexpectedly large temperature effects, confirming the main conclusions drawn at 0 K, in particular the ζ mechanical instability. The complex behaviour of H atoms during the shear process suggested ζ-hcp → ZrH[Formula: see text]-fcc as a plausible shear path leading to an fcc compound with same composition as ζ. Finally, as shown by an analysis based on microelasticity, this ZrH[Formula: see text]-fcc intermediate compound may be relevant for better interpreting the currently intricate issue of hydride habit planes in zirconium.

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NMR study comparing the electronic structures ofZrHxandTiH

Cited by 51 publications

References 30 publications

Embrittlement and the Bistable Crystal Structure of Zirconium Hydride

Embrittlement and the Bistable Crystal Structure of Zirconium Hydride

First-Principles Study of Different Polymorphs of Crystalline Zirconium Hydride

Atomic-scale study of stacking faults in Zr hydrides and implications on hydride formation

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