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• W2100651714 endingPage "1645" @default.
• W2100651714 startingPage "1639" @default.
• W2100651714 abstract "The electrostatic crystal potentials V(r) of the cubic metals Pd, V, Nb, Ta, and the intermetallic phases FeTi and XEr, X = Cu, Ag, Au, have been determined by the full potential augmented-plane-wave method (FP-APW). Furthermore, to study the electronic states in dilute metal-hydrogen-systems the partial densities of states have been calculated by the supercell procedure using the augmented-spherical-wave method (ASW) for PdH1/32. The results are compared with the values for PdH1/4, PdH, and Pd. – A relation is found between the depth of the host lattice electrostatic potential and the occupation of interstitial lattice sites by hydrogen in the metal-hydrogen α-phases. For bcc V, Nb, and Ta the crystal potential “seen” by a proton has its deepest minimum at the tetrahedral site, for fcc Pd the minimum occurs at the octahedral site and in FeTi (B2-type) the minimum of Vproton(r) is found for the octahedral site surrounded by 2 Fe atoms and 4 Ti atoms. In all these cases the calculated site of the minimum is in accordance with the location of hydrogen in the respective α-phases found experimentally by neutron scattering. For XEr. X = Cu, Ag, Au, a preferred occupation by hydrogen is predicted." @default.
• W2100651714 created "2016-06-24" @default.
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• W2100651714 date "1992-11-01" @default.
• W2100651714 modified "2023-09-26" @default.
• W2100651714 title "Correlation between the Electrostatic Potential and the Occupation of Interstitial Sites by Hydrogen in Metallic Systems" @default.
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• W2100651714 doi "https://doi.org/10.1002/bbpc.19920961122" @default.
• W2100651714 hasPublicationYear "1992" @default.
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