MOLECULAR DYNAMICS SIMULATIONS OF DISPLACEMENT CASCADES IN MOLYBDENUM

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Molecular dynamics calculations have been employed to simulate displacement cascades in neutron irradiated Mo. A total of 90 simulations were conducted for PKA energies between 1 and 40 keV and temperatures from 298 to 923K. The results suggest very little effect of temperature on final defect count and configuration, but do display a temperature effect on peak defect generation prior to cascade collapse. Cascade efficiency, relative to the NRT model, is computed to lie between 1/4 and 1/3 in agreement with simulations performed on previous systems. There is a tendency for both interstitials and vacancies to cluster together following cascade ... continued below

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14 pgs / 227 KB

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Smith, Richard Whiting September 8, 2003.

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  • Bettis Atomic Power Laboratory
    Publisher Info: Bettis Atomic Power Laboratory (BAPL), West Mifflin, PA
    Place of Publication: West Mifflin, Pennsylvania

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Description

Molecular dynamics calculations have been employed to simulate displacement cascades in neutron irradiated Mo. A total of 90 simulations were conducted for PKA energies between 1 and 40 keV and temperatures from 298 to 923K. The results suggest very little effect of temperature on final defect count and configuration, but do display a temperature effect on peak defect generation prior to cascade collapse. Cascade efficiency, relative to the NRT model, is computed to lie between 1/4 and 1/3 in agreement with simulations performed on previous systems. There is a tendency for both interstitials and vacancies to cluster together following cascade collapse producing vacancy rich regions surrounded by interstitials. Although coming to rest in close proximity, the point defects comprising the clusters generally do not lie within the nearest neighbor positions of one another, except for the formation of dumbbell di-interstitials. Cascades produced at higher PKA energies (20 or 40 keV) exhibit the formation of subcascades.

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14 pgs / 227 KB

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  • Report No.: B-T-3522
  • Grant Number: DE-AC11-98-PN38206
  • DOI: 10.2172/940236 | External Link
  • Office of Scientific & Technical Information Report Number: 940236
  • Archival Resource Key: ark:/67531/metadc898423

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  • September 8, 2003

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

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  • Feb. 20, 2017, 2:55 p.m.

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Smith, Richard Whiting. MOLECULAR DYNAMICS SIMULATIONS OF DISPLACEMENT CASCADES IN MOLYBDENUM, report, September 8, 2003; West Mifflin, Pennsylvania. (digital.library.unt.edu/ark:/67531/metadc898423/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.