DFT modeling of adsorption onto uranium metal using large-scale parallel computing

Neal Davis, Rizwan-Uddin

Research output: ResearchConference contribution

Abstract

There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several unrelaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen.

LanguageEnglish (US)
Title of host publicationInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013
Pages345-355
Number of pages11
Volume1
StatePublished - 2013
EventInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 - Sun Valley, ID, United States
Duration: May 5 2013May 9 2013

Other

OtherInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013
CountryUnited States
CitySun Valley, ID
Period5/5/135/9/13

Fingerprint

Parallel Computing
Adsorption
Metals
Modeling
Parallel processing systems
Discrete Fourier transforms
Hydrogen
Oxygen
Atomistic Simulation
Pseudopotential
Density Functional
Plane Wave
Chemistry
Availability
High Performance
Hardware
Face
Cycle
Software
Computing

Keywords

  • Chemisorption
  • Gamma-uranium
  • NWChem
  • Oxidative corrosion
  • Surface chemistry

ASJC Scopus subject areas

  • Nuclear Energy and Engineering
  • Applied Mathematics

Cite this

Davis, N., & Rizwan-Uddin (2013). DFT modeling of adsorption onto uranium metal using large-scale parallel computing. In International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 (Vol. 1, pp. 345-355)

DFT modeling of adsorption onto uranium metal using large-scale parallel computing. / Davis, Neal; Rizwan-Uddin.

International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013. Vol. 1 2013. p. 345-355.

Research output: ResearchConference contribution

Davis, N & Rizwan-Uddin 2013, DFT modeling of adsorption onto uranium metal using large-scale parallel computing. in International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013. vol. 1, pp. 345-355, International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013, Sun Valley, ID, United States, 5/5/13.
Davis N, Rizwan-Uddin. DFT modeling of adsorption onto uranium metal using large-scale parallel computing. In International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013. Vol. 1. 2013. p. 345-355.
Davis, Neal ; Rizwan-Uddin. / DFT modeling of adsorption onto uranium metal using large-scale parallel computing. International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013. Vol. 1 2013. pp. 345-355
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