Multiscale modeling of radiation effects in fcc and bcc metals

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The prospect of using computer simulations to calculate radiation-induced defect production and its influence on microstructure evolution and mechanical property changes during prolonged irradiation of nuclear materials has been a beckoning, yet elusive goal for many years. However, the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials, coupled with vast improvements in computational power have brought this hope to near reality. In order to develop modeling and simulation tools for predicting the irradiation response of nuclear structural materials, models must be implemented and tested across all relevant length and time scales. We discuss the development ... continued below

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Alonso, E; Caturla, M; Diaz de la Rubia, T; Felter, T; Fluss, M; Perlado, J et al. July 15, 1999.

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The prospect of using computer simulations to calculate radiation-induced defect production and its influence on microstructure evolution and mechanical property changes during prolonged irradiation of nuclear materials has been a beckoning, yet elusive goal for many years. However, the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials, coupled with vast improvements in computational power have brought this hope to near reality. In order to develop modeling and simulation tools for predicting the irradiation response of nuclear structural materials, models must be implemented and tested across all relevant length and time scales. We discuss the development and implementation of a modeling methodology that consists of the linkage and hierarchical use of ab initio electronic structure calculations, molecular dynamics (MD) simulations, and kinetic Monte Carlo (KMC) simulations. This methodology can describe length and time scales from nanometers to hundreds of microns and from picoseconds to years, respectively. The ideas are demonstrated in two applications. First, we describe simulations that describe the irradiation and subsequent isochronal annealing of Pb, a low melting point fcc metal, and compare the results to experiments. Second, we show how these methods can be used to investigate damage production and freely migrating defect formation in irradiated V, the key component of candidate low activation alloys for fusion energy applications.

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1.6 Megabytes pages

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  • International Conference on Mathematics and Computations '99, Madrid (ES), 09/1999

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  • Report No.: UCRL-JC-135124
  • Report No.: AT6020000
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 14588
  • Archival Resource Key: ark:/67531/metadc622755

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  • July 15, 1999

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  • June 16, 2015, 7:43 a.m.

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  • May 6, 2016, 3:36 p.m.

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Alonso, E; Caturla, M; Diaz de la Rubia, T; Felter, T; Fluss, M; Perlado, J et al. Multiscale modeling of radiation effects in fcc and bcc metals, article, July 15, 1999; California. (digital.library.unt.edu/ark:/67531/metadc622755/: accessed September 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.