학술논문
Ab initio study of the formation of vacancy and hydrogen-vacancy complexes in palladium and its hydride.
Document Type
Article
Author
Source
Subject
*PALLADIUM hydrides
*HYDROGEN
*METAL complexes
*NUMERICAL calculations
*METAL formability
*CRYSTAL structure
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Language
ISSN
1063-7761
Abstract
We report on the results of ab initio calculations of vacancy and hydrogen-vacancy complexes in palladium and palladium hydride. Comparative analysis of the energies of the formation of defect complexes in palladium and its hydride has revealed that the formation of vacancy clusters is easier in the palladium hydride structure. Investigation of hydrogen-vacancy complexes in bulk crystalline palladium has shown that a hydrogen atom and a vacancy interact to form a stable hydrogen-vacancy (H-Vac) defect complex with a binding energy of E = −0.21 eV. To investigate the initial stage in the formation of hydrogen-vacancy complexes (H-Vac), we consider the clusterization of defects into clusters containing H-Vac and H-Vac complexes as a structural unit. It is found that hydrogen-vacancy complexes form 2D defect structures in palladium in the (100)-type planes. [ABSTRACT FROM AUTHOR]