TY - JOUR
T1 - Effective-medium calculations for hydrogen in Ni, Pd, and Pt
AU - Christensen, Ole Bøssing
AU - Stoltze, Per
AU - Jacobsen, Karsten Wedel
AU - Nørskov, Jens Kehlet
N1 - Copyright (1990) by the American Physical Society.
PY - 1990
Y1 - 1990
N2 - The effective-medium theory is applied to a study of the energetics of the hydrides of Ni, Pd, and Pt, stressing the properties of PdHθ for 0≤θ≤1. The calculated heat of solution and the heat of hydride formation for the three systems agree very well with experiment. We determine the favored structure for PdHθ by calculating the total energy and lattice expansion of different configurations. Vibrational frequencies and diffusion barriers of H in Pd are also treated. A simple and transparent physical picture of the hydrogen-metal interaction is developed. From the calculated energetics we make a model calculation of the phase diagram of hydrogen in palladium in qualitative agreement with experiment. On this basis we propose a new explanation of the peculiarities of the Pd-H system.
AB - The effective-medium theory is applied to a study of the energetics of the hydrides of Ni, Pd, and Pt, stressing the properties of PdHθ for 0≤θ≤1. The calculated heat of solution and the heat of hydride formation for the three systems agree very well with experiment. We determine the favored structure for PdHθ by calculating the total energy and lattice expansion of different configurations. Vibrational frequencies and diffusion barriers of H in Pd are also treated. A simple and transparent physical picture of the hydrogen-metal interaction is developed. From the calculated energetics we make a model calculation of the phase diagram of hydrogen in palladium in qualitative agreement with experiment. On this basis we propose a new explanation of the peculiarities of the Pd-H system.
U2 - 10.1103/PhysRevB.41.12413
DO - 10.1103/PhysRevB.41.12413
M3 - Journal article
VL - 41
SP - 12413
EP - 12423
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
SN - 1098-0121
IS - 18
ER -