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Graduated Fall 2013

North Carolina State University
Department of Materials Science and Engineering
Computational Materials Science Research Group

Current Address:

Postdoctoral Appointee
Sandia National Labs
Department of Computational Materials and Data Sciences
Albuquerque, NM

Latest News

April 4, 2012: Presenting a poster during Symposium L at the Spring Meeting of the MRS in San Francisco

Come visit me at the Marriott Marquis, Yerba Buena Level, Salons 7-8-9, 8:00PM. Poster #L9.25.

Nov. 14, 2012: Presented a poster during the Computational Chemistry Poster Session at SERMACS 2012 in Raleigh, NC

Shape and surface structure of NiO particles in water from first principles thermodynamics

Surface energies and cluster shapes for NiO particles in water as a function of temperature and pressure have been calculated from first principles thermodynamics. Total energies for semi-infinite slabs are obtained from DFT+U calculations, and effective elemental chemical potentials are derived that connect DFT results to experimental data. The calculations predict octahedral clusters with (111) surfaces terminated by H and OH at low temperatures. At liquid temperatures above about 500K (450K in water vapor) the calculations predict that termination-free (100) surface energy becomes comparable to that of the (111) surface, which leads to cubo-octahedral shapes. The implications of these results on the formation mechanisms of porous metal-oxide deposits on fuel rod cladding in nuclear reactors will be discussed. This work is supported by the Department of Energy through the Consortium for Advanced Simulation of Light Water Reactors.

Download the poster at the file exchange. 

Aug. 10, 2011: Poster Presented at the 1st annual CASL Roundtable meeting won 1st place for outstanding technical development, applicability to CASL, and presentation.

C. J. O'Brien, A. M. Dongaree, D.W. Brenner, and J. Eapen. "Toward a First Principles understanding of CRUD formation." Presented at the 1st Annual CASL Roundtable Meeting, Aug. 9-11, 2011. 

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