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

Neal Davis, Rizwan-Uddin

Research output: Chapter in Book/Report/Conference proceedingConference 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.

Original 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

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

Uranium
Adsorption
Hydrogen
Oxygen
Metals
Atomistic simulation
Pseudopotential
Parallel computing
Density functional
Plane wave
Chemistry
Availability
High performance
Hardware
Cycle
Software
Computing
Energy
Modeling
Simulation

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: Chapter in Book/Report/Conference proceedingConference 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, 5-9 May.
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. p. 345-355.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

@inbook{27273de35f79473f906fe9ca477ec6b9,
title = "DFT modeling of adsorption onto uranium metal using large-scale parallel computing",
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.",
keywords = "Chemisorption, Gamma-uranium, NWChem, Oxidative corrosion, Surface chemistry",
author = "Neal Davis and Rizwan-Uddin",
year = "2013",
isbn = "9781627486439",
volume = "1",
pages = "345--355",
booktitle = "International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013",

}

TY - CHAP

T1 - DFT modeling of adsorption onto uranium metal using large-scale parallel computing

AU - Davis,Neal

AU - Rizwan-Uddin,

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - Chemisorption

KW - Gamma-uranium

KW - NWChem

KW - Oxidative corrosion

KW - Surface chemistry

UR - http://www.scopus.com/inward/record.url?scp=84883415287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84883415287&partnerID=8YFLogxK

M3 - Conference contribution

SN - 9781627486439

VL - 1

SP - 345

EP - 355

BT - International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013

ER -