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From Molecular Dynamics to Kinetic Rate Theory: A Simple Example of Multiscale Modeling

Published online by Cambridge University Press:  15 February 2011

Roger E. Stoller
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6376, USA
Lawrence R. Greenwood
Affiliation:
Environmental Technology Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA
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Abstract

Radiation damage formation in iron has been investigated using the method of molecular dynamics simulation. The MD simulations have been used to determine primary defect production parameters for cascade energies up to 50 keV at temperatures from 100 to 900K. The energy dependence of these parameters has been used to determine appropriate neutron-energy- spectrum averaged damage production cross sections for various irradiation environments. Two applications of these effective cross sections are discussed. The first is an evaluation of neutron energy spectrum effects in commercial fission reactor pressure vessels. The second example deals with the use of these cross sections in the source term of a kinetic model used to predict void swelling and microstructural evolution. The simulation of the primary damage event by MD involves times less than 100 ps and a size scale of a few tens of nm, while the kinetic simulation encompasses several years and macroscopic sizes. This use of the MD results to develop an improved source term for rate theory modeling provides a simple example of multiscale modeling.

Type
Research Article
Copyright
Copyright © Materials Research Society 1999

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References

1. Brailsford, A. D. and Bullough, R., Philosophical Transactions of the Royal Society of London 302, 87 (1981).CrossRefGoogle Scholar
2. Mansur, L. K., Nuclear Technology 40, 5 (1978).CrossRefGoogle Scholar
3. Stoller, R. E. and Odette, G. R., “A Composite Model of Microstructural Evolution in Austenitic Stainless Steel Under Fast Neutron Irradiation,” Radiation-Induced Changes in Microstructure, ASTM STP 955, Garner, F. A., Packan, N. H. and Kumar, A. S., Eds., American Society of Testing and Materials, Philadelphia, 1987, pp. 371392.CrossRefGoogle Scholar
4. Stoller, R. E., “Pressure Vessel Embrittlement Predictions Based on a Composite Model of Copper Precipitation and Point Defect Clustering,” Effects of Radiation on Materials, ASTM STP 1270, Gelles, D. S., Nanstad, R. K., Kumar, A. S., and Little, E. A., Eds., American Society of Testing and Materials, Philadelphia, 1996, pp. 2559.Google Scholar
5. Averback, R. S., Rubia, T. Diaz de la, and Benedek, R., Nucl. Inst. and Meth. B33, 693 (1988).Google Scholar
6. Foreman, A. J. E., Phythian, W. J., and English, C. A., Phil. Mag. A66, 571 (1992).Google Scholar
7. Calder, A. F. and Bacon, D. J., J. Nucl. Mater. 207, 25 (1993).CrossRefGoogle Scholar
8. Bacon, D. J. and Rubia, T. Diaz de la, J. Nucl. Mater. 216, 275 (1994).CrossRefGoogle Scholar
9. Phythian, W. J., Stoller, R. E., Foreman, A. J. E., Calder, A. F., and Bacon, D. J., J. Nucl. Mater. 223, 245 (1995).CrossRefGoogle Scholar
10. Bacon, D. J., Calder, A. F., Gao, F., Kapinos, V. G., and Wooding, S. J., Nucl. Inst. and Meth. B102, 37 (1995).CrossRefGoogle Scholar
11. Stoller, R. E., Odette, G. R., and Wirth, B. D., J. Nucl. Mater. 251, 49 (1997).CrossRefGoogle Scholar
12. Stoller, R. E., JOM (formerly Journal of Metals) 48, 23 (1996).Google Scholar
13. Stoller, R. E., “Point Defect Cluster Formation in Iron Displacement Cascades up to 50 keV,” these proceedings.Google Scholar
14. Stoller, R. E., “Primary Defect Formation in bcc Iron: The Role of Cascade Energy and Temperature and Pre-existing Defects,” presented at the International Workshop: Basic Aspects of Differences in Irradiation Effects Between fcc, bcc, and hcp Metals and Alloys, Cangas de Onis, Spain, 15-20 October 1998, to be submitted to J. Nucl. Mater.Google Scholar
15. Finnis, M. W., “MOLDY6-A Molecular Dynamics Program for Simulation of Pure Metals,” AERE R- 13182, UK AEA Harwell Laboratory (1988).Google Scholar
16. Finnis, M. W. and Sinclair, J. E., Phil. Mag. A50, 45 (1984) and Erratum, Phil. Mag. A53, 161 (1986).CrossRefGoogle Scholar
17. Norgett, M. J., Robinson, M. T., and Torrens, I. M., Nucl. Eng. and Des. 33, 50 (1975).CrossRefGoogle Scholar
18. Stoller, R. E. and Greenwood, L. R., “Subcascade Formation in Displacement Cascade Simulations: Implications for Fusion Reactor Materials,” accepted for publication in Journal of Nuclear Materials (1998).CrossRefGoogle Scholar
19. Greenwood, L. R., “SPECOMP Calculations of Radiation Damage in Compounds,” Reactor Dosimetry: Methods, Applications, and Standardization, ASTM STP 1001, Farrar, H. IV and Lippincott, E. P., Eds., American Society of Testing and Materials, West Conshohocken, PA, 1989, pp. 598602.CrossRefGoogle Scholar
20. Greenwood, L. R. and Smither, R. K., “SPECTER: Neutron Damage Calculations for Materials Irradiations,” ANL/FPP/TM-197, Argonne National Laboratory, Argonne, IL, January 1985.Google Scholar

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