Neutron diffraction study of the location of deuterium in the deuterium-stabilized HfTi2D4 phase

Hydrogen jump motion in Laves-phase hydrides: Two frequency scales

“…The ratio of the g-g distances as a function of R A /R B for a number of C15-type deuterides AB 2 D x . The values of r 2 /r 1 are derived from the neutron diffraction data for TaV 2 D x [10], ZrTi 2 D x [24], ZrMo 2 D x [25], [22] and YMn 2 D x [23]. [28] on YMn 2 H x (R A /R B = 1.425, x = 0.4, 0.65 and 1.26) are consistent with these expectations.…”

Deuterium site energy difference in ZrTi2D4.3 as studied by high-temperature neutron diffraction

“…Interestingly, at low temperatures (11-300 K) the 96g site progressively depopulated and the system gradually approached the fully ordered state of a spinel-type structure in which the anion sites 32e were almost fully occupied. A closely similar situation was also found for the hafnium analogue HfTi 2 D 4 [7]. However, attempts to derive hydrogen (deuterium) site energy differences from the temperature dependent deuterium atom redistributions between ZrTi 3 -and Zr 2 Ti 2 -type interstices failed [6], at least if based on data below room temperature.…”

Quantitative assessment of hydrogen diffusion by activated hopping and quantum tunneling in ordered intermetallics

“…35,37,38 Our generalized gradient approximation ͑GGA͒ calculations predict that g sites are favored in C15 ZrV 2 , ZrCr 2 , ZrMn 2 , and ZrFe 2 while e sites are energetically preferred in ZrCo 2 . For the four ZrX 2 materials that exist experimentally in the C15 structure, we have examined these site preferences using GGA-DFT with both the DFT-optimized and experimentally observed lattice constants.…”