Ab initiocalculations of oxygen diffusivity in group-IB transition metals

Autor:	M. M. Donovan, Mark E. Eberhart, R. A. Outlaw
Rok vydání:	1992
Předmět:	Materials science Quantitative Biology::Neurons and Cognition chemistry Transition metal Ab initio quantum chemistry methods Diffusion Oxygen transport Physical chemistry chemistry.chemical_element Charge density Thermal diffusivity Curvature Oxygen
Zdroj:	Physical Review B. 46:12744-12747
ISSN:	1095-3795 0163-1829
DOI:	10.1103/physrevb.46.12744
Popis:	First-principles investigations of oxygen transport through Cu, Ag, and Au have revealed subtle changes in the response of the total charge density to the presence of O atoms in the octahedral holes of these metals. In both Cu and Ag, these changes are characterized by a decrease in the magnitude of the curvature of the charge density normal to the metal-metal first-neighbor atoms. In Au there is an increase in the magnitude of this curvature. Associating the curvature of the charge density normal to the internuclear axis with the barrier to oxygen diffusion provides a consistent explanation of the difference in diffusivity of O through Cu, Ag, and Au.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8203c581d051c75c71111a1b420eb6d5 https://doi.org/10.1103/physrevb.46.12744 Zobrazit plný text záznamu