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Author Samin, Adib J. ♦ Zhang, Jinsuo
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ADSORPTION ♦ ADSORPTION ISOTHERMS ♦ CLUSTER EXPANSION ♦ COMPUTERIZED SIMULATION ♦ DENSITY FUNCTIONAL METHOD ♦ LANTHANUM ♦ MONTE CARLO METHOD ♦ SURFACES ♦ TUNGSTEN
Abstract In this study, we utilize a multi-scale approach to studying lanthanum adsorption on the (110) plane of tungsten. The energy of the system is described from density functional theory calculations within the framework of the cluster expansion method. It is found that including two-body figures up to the sixth nearest neighbor yielded a reasonable agreement with density functional theory calculations as evidenced by the reported cross validation score. The results indicate that the interaction between the adsorbate atoms in the adlayer is important and cannot be ignored. The parameterized cluster expansion expression is used in a lattice gas Monte Carlo simulation in the grand canonical ensemble at 773 K and the adsorption isotherm is recorded. Implications of the obtained results for the pyroprocessing application are discussed.
ISSN 00218979
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-07-28
Publisher Place United States
Journal Journal of Applied Physics
Volume Number 120
Issue Number 4


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