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Quantum‐mechanical calculations for hydrogen in niobium and tantalum. II. Diffusion coefficients
Author(s) -
Klamt A.,
Teichler H.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221340211
Subject(s) - tantalum , niobium , adiabatic process , diffusion , hydrogen , lattice diffusion coefficient , quantum tunnelling , lattice (music) , condensed matter physics , transition state theory , diffusion theory , quantum , thermodynamics , effective diffusion coefficient , materials science , atomic physics , chemistry , physics , quantum mechanics , reaction rate constant , medicine , radiology , acoustics , magnetic resonance imaging , kinetics , metallurgy
Results of quantitative theoretical investigations are presented concerning the diffusion coefficients of H and D in Nban Ta. They are based on the quantum theory of the diffusion of light interstitials and take into account the lattice‐configuration dependence of the hydrogen tunneling integrals and the effects of adiabatic saturation of the transition rate. Thecalculations make use of a semiempirical hydrogen‐host‐lattice interaction potential which is adapted to experimental data from outside the diffusion phenomena. The resulting theoretical values for the diffusion coefficients agree well with the experimental observations.