Hydrogen movement in cubic Mg_{2}NiH_{4}
Abstract
The motion of hydrogen atoms in Mg_{2}NiH_{4} is studied based on ab initio totalenergy calculations using the full potential linearized augmented planewave method. We calculate the jump frequency for two kind of rotations of the NiH_{4} complex through classical rate theory. The obtained jump frequencies are 4×10^{13}e^{1.29eV/kT} s^{1} and 3×10^{13}e^{0.67eV/kT} s^{1} for inplane and outofplane rotations, respectively. These values agree well with experimental data as concluded from solving the equation for the linewidth within the BloembergenPurcellPound theory of nuclear magnetic resonance.
 Publication:

Physical Review B
 Pub Date:
 February 2002
 DOI:
 10.1103/PhysRevB.65.064306
 Bibcode:
 2002PhRvB..65f4306G
 Keywords:

 66.30.Ny;
 Chemical interdiffusion;
 diffusion barriers