@article{li_bucholz_peterson_reich_russ_brenner_2017, title={How predictable is plastic damage at the atomic scale?}, volume={110}, number={9}, journal={Applied Physics Letters}, author={Li, D. and Bucholz, E. W. and Peterson, G. and Reich, B. J. and Russ, J. C. and Brenner, D. W.}, year={2017} }
 @article{brenner_lu_christopher j. o'brien_bucholz_rak_2015, title={A particle assembly/constrained expansion (PACE) model for the formation and structure of porous metal oxide deposits on nuclear fuel rods in pressurized light water reactors}, volume={457}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84915820676&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2014.11.061}, abstractNote={A new model is proposed for the structure and properties of porous metal oxide scales (aka Chalk River Unidentified Deposits (CRUD)) observed on the nuclear fuel rod cladding in Pressurized Water Reactors (PWR). The model is based on the thermodynamically-driven expansion of agglomerated octahedral nickel ferrite particles in response to pH and temperature changes in the CRUD. The model predicts that porous nickel ferrite with internal {1 1 1} surfaces is a thermodynamically stable structure under PWR conditions even when the free energy of formation of bulk nickel ferrite is positive. This explains the pervasive presence of nickel ferrite in CRUD, observed CRUD microstructures, why CRUD maintains its porosity, and variations in porosity within the CRUD observed experimentally. This model is a stark departure from decades of conventional wisdom and detailed theoretical analysis of CRUD chemistry, and defines new research directions for model validation, and for understanding and ultimately controlling CRUD formation.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Brenner, Donald W. and Lu, Shijing and Christopher J. O'Brien and Bucholz, Eric W. and Rak, Zsolt}, year={2015}, month={Feb}, pages={209–212} }
 @article{choudhary_chernatynskiy_mathew_bucholz_phillpot_sinnott_hennig_2015, title={Computational discovery of lanthanide doped and Co-doped Y3Al5O12 for optoelectronic applications}, volume={107}, number={11}, journal={Applied Physics Letters}, author={Choudhary, K. and Chernatynskiy, A. and Mathew, K. and Bucholz, E. W. and Phillpot, S. R. and Sinnott, S. B. and Hennig, R. G.}, year={2015} }
 @article{rak_bucholz_brenner_2015, title={Defect formation in aqueous environment: Theoretical assessment of boron incorporation in nickel ferrite under conditions of an operating pressurized-water nuclear reactor (PWR)}, volume={461}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84925834410&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2015.03.038}, abstractNote={A serious concern in the safety and economy of a pressurized water nuclear reactor is related to the accumulation of boron inside the metal oxide (mostly NiFe2O4 spinel) deposits on the upper regions of the fuel rods. Boron, being a potent neutron absorber, can alter the neutron flux causing anomalous shifts and fluctuations in the power output of the reactor core. This phenomenon reduces the operational flexibility of the plant and may force the down-rating of the reactor. In this work an innovative approach is used to combine first-principles calculations with thermodynamic data to evaluate the possibility of B incorporation into the crystal structure of NiFe2O4, under conditions typical to operating nuclear pressurized water nuclear reactors. Analyses of temperature and pH dependence of the defect formation energies indicate that B can accumulate in NiFe2O4 as an interstitial impurity and may therefore be a major contributor to the anomalous axial power shift observed in nuclear reactors. This computational approach is quite general and applicable to a large variety of solids in equilibrium with aqueous solutions.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Rak, Zs. and Bucholz, E. W. and Brenner, D. W.}, year={2015}, month={Jun}, pages={350–356} }
 @article{o'brien_rak_bucholz_brenner_2014, title={First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant}, volume={454}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84906355696&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2014.07.049}, abstractNote={Thermodynamic calculations that combine experimental data with the results of first principles calculations yield negative free energies for {1 1 1} surfaces of nickel ferrite for the temperature, pressure and ion concentrations typical of Pressurized Light Water Reactor (PWR) coolant. When combined with a positive bulk free energy of formation, the negative surface energies predict that thermodynamically-stable octahedral nickel ferrite particles with diameters of ∼50 nm should be present in PWR coolant during operation. These particles would not be removed by mixed bed demineralizers and would be below the filter pore sizes typically used in Chemical and Volume Control Systems. The calculations also predict that these particles are not thermodynamically stable in coolant under ambient conditions. Based on these results it is proposed that solvated nickel ferrite particles, which are predicted to be stable and likely long-lived in PWR primary coolant, contribute to the nucleation of metal oxide scale on PWR fuel rod cladding and that conventional methods for purifying the primary coolant may be ineffective in removing these species.}, number={1-3}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={O'Brien, C. J. and Rak, Zs. and Bucholz, E. W. and Brenner, D. W.}, year={2014}, month={Nov}, pages={77–80} }