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Radiation Effects and Defect Modeling
Overview
ORNL staff has extensive experience in modeling the effects of radiation on materials. This ranges from ab initio calculations of fundamental defect and material properties, the development of empirical interatomic potentials for molecular dynamics (MD) simulations, large-scale MD simulations of primary radiation damage formation and dislocation defect interactions, and mesoscale kinetic models such as mean field rate theory and Monte Carlo models. A short list of relevant publications is given below. Although much of the ORNL modeling research has focused on structural materials, work in recent years has expanded to include modeling fission reactor fuel performance. Relevant modeling work is funded by the DOE Offices of Basic Energy Sciences; Fusion Energy Sciences; and Nuclear Energy, Science and Technology; as well as the Nuclear Regulatory Commission.
In addition to their direct research, ORNL modeling staff participate in a BES-funded Computational Materials Science Network on “Multiscale Simulation of Thermo-mechanical Processes in Irradiated Fission-reactor Materials,” and the International Group on Radiation Damage Mechanisms.
Relevant publications:
- R. E. Stoller, S. I. Golubov, C. Domain, and C. S. Becquart, "Mean Field Rate Theory and Object Kinetic Monte Carlo: A Comparison of Kinetic Models, " Journal of Nuclear Materials 382 (2008) 77-90.
- T. Seletskaia, Y. N. Osetskiy, R. E. Stoller, G. M. Stocks, "First principles Theory of the Energetics of He Defects in bcc Transition Metals," Physical Review B 78 (2008) 134103-1 - 134103-9.
- R. E. Stoller, F. J. Walker, E. D. Specht, D. M. Nicholson, R. I. Barabash, P. Zschack, and G. E. Ice, "Diffuse X-ray Scattering Measurements of Point Defects and Clusters in Iron," Journal of Nuclear Materials 367-370 (2007) 269-275.
- T. Seletskaia, Yu. N. Osetsky, R. E. Stoller, and G. M. Stocks, "Development of a Fe–He Interatomic Potential Based on Electronic Structure Calculations," Journal of Nuclear Materials 367-370 (2007) 355-360.
- S.I. Golubov, R.E. Stoller, S.J. Zinkle, A.M. Ovcharenko, "Kinetics of Coarsening of Helium Bubbles During Implantation and Post-Implantation Annealing," Journal of Nuclear Materials 371 (2007) 149-159.
- Yu. N. Osetsky, R. E. Stoller, D. Rodney, and D. J. Bacon, “Atomic scale Details of Dislocation-Stacking Fault Tetrahedra Interaction,” Materials Science & Engineering: A 400-401 (2005) 370-373.
- Yu. N. Osetsky, R. E. Stoller and Y. Matsukawa, "Dislocation–stacking fault tetrahedron interaction: what can we learn from atomic-scale modelling," Journal of Nuclear Materials, Volumes 329-333, Part 2, 1 August 2004, Pages 1228-1232.
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