@article{elkhodary_lee_sun_brenner_zikry_2011, title={Deformation mechanisms of an Omega precipitate in a high-strength aluminum alloy subjected to high strain rates}, volume={26}, ISSN={["0884-2914"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-80054905299&partnerID=MN8TOARS}, DOI={10.1557/jmr.2010.29}, abstractNote={Abstract}, number={4}, journal={JOURNAL OF MATERIALS RESEARCH}, author={Elkhodary, K. and Lee, W. and Sun, L. P. and Brenner, D. W. and Zikry, M. A.}, year={2011}, month={Feb}, pages={487–497} }
 @article{purohit_sun_shenderova_scattergood_brenner_2011, title={First-principles-based mesoscale modeling of the solute-induced stabilization of < 1 0 0 > tilt grain boundaries in an Al-Pb alloy}, volume={59}, ISSN={["1873-2453"]}, DOI={10.1016/j.actamat.2011.07.056}, abstractNote={A first-principles disclination structural units (DSUM) model was used to calculate the energies of 12 〈0 0 1〉 symmetric tilt grain boundaries in Al for a pure system and a system in which Pb atoms substitute for Al at one-half of the lattices sites along the interfacial plane. The grain boundaries are modeled as disclination dipole walls with energies given as a weighted sum of individual disclination energies determined from special low-sigma structures, elastic terms and disclination core energies. Predictions of the DSUM using the bulk Al shear modulus and Poisson's ratio in the elastic and core energy terms are found to be comparable to energies for fully atomistic simulations calculated using a modified embedded-atom method (MEAM) potential. No relation between grain boundary energies in pure Al and the degree of stabilization due to Pb doping was found. The DSUM parameterized to density functional theory calculations predicts a ∼50% reduction in the energy anisotropy with respect to angle due to doping compared to the pure system, while MEAM calculations yield no appreciable reduction in the energy anisotropy.}, number={18}, journal={ACTA MATERIALIA}, author={Purohit, Y. and Sun, L. and Shenderova, O. and Scattergood, R. O. and Brenner, D. W.}, year={2011}, month={Oct}, pages={7022–7028} }
 @article{sun_hase_2010, title={Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations}, volume={133}, number={4}, journal={Journal of Chemical Physics}, author={Sun, L. P. and Hase, W. L.}, year={2010} }
 @article{purohit_sun_irving_scattergood_brenner_2010, title={Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al-Pb alloys}, volume={527}, ISSN={["0921-5093"]}, DOI={10.1016/j.msea.2009.11.034}, abstractNote={Abstract Segregation of impurities with limited solubilities to grain boundaries can slow or even eliminate grain growth in nanocrystalline materials. Due to a very limited miscibility Pb is a potential candidate for thermodynamically stabilizing nanocrystalline Al. To investigate this we have used atomic modeling to characterize the structure and energy of substitutional Pb defects in bulk Al, in Al bi-crystals and in an Al nanocrystal. Monte Carlo simulations using a modified embedded-atom method (MEAM) potential fit to the results of density functional theory (DFT) calculations predict the formation of Pb clusters, in agreement with prior experiments. In addition, the simulations show strong segregation of Pb atoms to grain boundaries, a result that supports prior suggestions that Pb is distributed along grain boundaries in nanocrystals created by ball milling. Analysis of the enthalpies for Pb defects using MEAM and DFT calculations suggests that Pb impurities can help stabilize nanocrystalline Al against grain growth.}, number={7-8}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Purohit, Y. and Sun, L. and Irving, D. L. and Scattergood, R. O. and Brenner, D. W.}, year={2010}, month={Mar}, pages={1769–1775} }
 @article{sun_irving_zikry_brenner_2009, title={First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al vertical bar Omega interface in a Al-Cu-Mg-Ag alloy}, volume={57}, ISSN={["1873-2453"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-65849380009&partnerID=MN8TOARS}, DOI={10.1016/j.actamat.2009.04.006}, abstractNote={Density functional theory was used to characterize the atomic structure and bonding of the Al | Ω interface in a Al–Cu–Mg–Ag alloy. The most stable interfacial structure was found to be connected by Al–Al bonds with a hexagonal Al lattice on the surface of the Ω phase sitting on the vacant hollow sites of the Al {1 1 1} matrix plane. The calculations predict that when substituted separately for Al at this interface, Ag and Mg do not enhance the interface stability through chemical bonding. Combining Ag and Mg, however, was found to chemically stabilize this interface, with the lowest-energy structure examined being a bi-layer with Ag atoms adjacent to the Al matrix and Mg adjacent to the Ω phase. This study provides an atomic arrangement for the interfacial bi-layer observed experimentally in this alloy.}, number={12}, journal={ACTA MATERIALIA}, author={Sun, Lipeng and Irving, Douglas L. and Zikry, Mohammed A. and Brenner, D. W.}, year={2009}, month={Jul}, pages={3522–3528} }
 @article{elkhodary_sun_irving_brenner_ravichandran_zikry_2009, title={Integrated experimental, atomistic, and microstructurally based finite element investigation of the dynamic compressive behavior of 2139 aluminum}, volume={76}, number={5}, journal={Journal of Applied Mechanics: Transactions of the ASME}, author={Elkhodary, K. and Sun, L. P. and Irving, D. L. and Brenner, D. W. and Ravichandran, G. and Zikry, M. A.}, year={2009} }