Multiscale Modeling of Irradiation effects in Fusion Materials

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The aim of this collaborative research work was to apply predictive, physically based multiscale modeling to improve understanding of the underlying mechanisms of material changes in the fusion environment, with the ultimate objective to aid development of advanced materials. The multiscale modeling methodology involved a hierarchical approach, integrating ab initio electronic structure calculations, molecular dynamics (MD) simulations, kinetic Monte Carlo (KMC), and three dimensional dislocation dynamics (DD) simulations, over the relevant length and time scales to model the fates of defects and solutes (including hydrogen and helium) and thus, predict microstructural evolution in ferritic/martensitic and vanadium based alloys. The main ... continued below

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Zbib, Hussein December 23, 2004.

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Description

The aim of this collaborative research work was to apply predictive, physically based multiscale modeling to improve understanding of the underlying mechanisms of material changes in the fusion environment, with the ultimate objective to aid development of advanced materials. The multiscale modeling methodology involved a hierarchical approach, integrating ab initio electronic structure calculations, molecular dynamics (MD) simulations, kinetic Monte Carlo (KMC), and three dimensional dislocation dynamics (DD) simulations, over the relevant length and time scales to model the fates of defects and solutes (including hydrogen and helium) and thus, predict microstructural evolution in ferritic/martensitic and vanadium based alloys. The main task at WSU was to investigate changes in mechanical properties as a result of the production of a varied population of nanostructural features and to be obtained from three dimensional dislocation dynamics simulation (DD). The initial dislocation structure and microstructure could be obtained from electron microscopy characterization and the appropriate nanostructural features produced during irradiation are introduced from predictions of the multiscale modeling. The dislocation structure was then allowed to evolve under an applied load, taking into account all possible forces and reactions between the dislocations with the radiation induced nanostructure as well as network dislocations. In this manner, quantitative predictions of irradiation hardening would result without the use of empirical constants within the framework of dispersed barrier hardening models.

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  • Report No.: none
  • Grant Number: FG03-01ER54629
  • DOI: 10.2172/850085 | External Link
  • Office of Scientific & Technical Information Report Number: 850085
  • Archival Resource Key: ark:/67531/metadc780860

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • December 23, 2004

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • Nov. 29, 2016, 9:26 p.m.

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Zbib, Hussein. Multiscale Modeling of Irradiation effects in Fusion Materials, report, December 23, 2004; United States. (digital.library.unt.edu/ark:/67531/metadc780860/: accessed June 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.