Dynamical response of materials to sources of irradiation, such as radioactive decay processes and laser irradiation, are actively studied using classical and quantum based molecular dynamics simulations. Large scale simulations provide the ability to examine high-energy processes that occur as a result of irradiation such as displacement cascades from nuclear decay and materials modification from laser interactions.
Simulation and calculation codes used in this research include DLPOLY, CP2K, and NWCHEM. High performance computing resources include the high performance computing facilities at the University of Arizona, and tera-flop computing provided by the Molecular Science Computing Facility in the Environmental Molecular Science Laboratory at the Pacific Northwest National Laboratory.
Selected Publications
L. R. Corrales and E. Moore, "Laser modification of silica, simulating pulse shape and length" NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 218C, 95-102, 2009. 10.1016/j.nimb.2009.06.053
J. Du and L. R. Corrales, "Erbium implantation in silica studied by molecular dynamics simulations", NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 255, 17-182, 2007.
R. Devanathan, L. R. Corrales, W. J. Weber, A. Chartier, and C. Meis, "Molecular dynamics simulation of energetic uranium recoil damage in zircon", MOLECULAR SIMULATION 32, 1069-1077, 2006.
L. R. Corrales and R. Devanathan, "Characterization of energy conservation in primary knock-on atom cascades: Ballistic phase effects on variable time steps", NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 250, 6 - 11, 2006.
A. Chartier, J. P Crocombette, C. Meis, W. J. Weber, and L. R. Corrales, "Radiation effects in lanthanum pyrozirconate", NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 250, 17-23, 2006.
R. M. Van Ginhoven, H. Jonsson, and L. R. Corrales, "Characterization of exciton self-trapping in amorphous silica", Journal of Non-Crystalline Solids 352, 2589-2595, 2006.
R. M. Van Ginhoven, H. Jonsson, B. J. Park, and L. R. Corrales, "Cleavage and recovery of molecular water in silica", Journal of Physical Chemistry B 109, 10936-10945, 2005.
L. R. Corrales and J. Du, "Thermal kinetics of glass simulations", Physics and Chemistry of Glass 46, 420-424, 2005.
R. M. Van Ginhoven, H. Jonsson, and L. R. Corrales, "Silica glass structure generation for ab initio calculations using small samples of amorphous silica", Physical Review B 71, 024208, 2005.
L. R. Corrales, A. Chartier, and R. Devanathan, "Excess kinetic energy dissipation in materials", NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 228, 274-281, 2005.
Organizations- American Ceramic Society
- Materials Research Society
