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Title: A multi-scale study of the adsorption of lanthanum on the (110) surface of 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.

Authors:
;  [1]
  1. Nuclear Engineering Program, Department of Mechanical and Aerospace Engineering, The Ohio State University, 201W 19th Avenue, Columbus, Ohio 43210 (United States)
Publication Date:
OSTI Identifier:
22597788
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 4; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; ADSORPTION ISOTHERMS; CLUSTER EXPANSION; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; LANTHANUM; MONTE CARLO METHOD; SURFACES; TUNGSTEN

Citation Formats

Samin, Adib J., and Zhang, Jinsuo. A multi-scale study of the adsorption of lanthanum on the (110) surface of tungsten. United States: N. p., 2016. Web. doi:10.1063/1.4959208.
Samin, Adib J., & Zhang, Jinsuo. A multi-scale study of the adsorption of lanthanum on the (110) surface of tungsten. United States. doi:10.1063/1.4959208.
Samin, Adib J., and Zhang, Jinsuo. 2016. "A multi-scale study of the adsorption of lanthanum on the (110) surface of tungsten". United States. doi:10.1063/1.4959208.
@article{osti_22597788,
title = {A multi-scale study of the adsorption of lanthanum on the (110) surface of tungsten},
author = {Samin, Adib J. and Zhang, Jinsuo},
abstractNote = {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.},
doi = {10.1063/1.4959208},
journal = {Journal of Applied Physics},
number = 4,
volume = 120,
place = {United States},
year = 2016,
month = 7
}