Point defect production, geometry and stability in silicon: A molecular dynamics simulation study

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We present results of molecular dynamics computer simulation studies of the threshold energy for point defect production in silicon. We employ computational cells with 8000 atoms at ambient temperature of 10 K that interact via the Stillinger-Weber potential. Our simulations address the orientation dependence of the defect production threshold as well as the structure and stability of the resulting vacancy-interstitial pairs. Near the <111> directions, a vacancy tetrahedral-interstitial pair is produced for 25 eV recoils. However, at 30 eV recoil energy, the resulting interstitial is found to be the <110> split dumbbell configuration. This Frenkel pair configuration is lower in ... continued below

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8 p.

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Caturla, M.J.; Rubia, T.D. de la & Gilmer, G.H. February 1, 1994.

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We present results of molecular dynamics computer simulation studies of the threshold energy for point defect production in silicon. We employ computational cells with 8000 atoms at ambient temperature of 10 K that interact via the Stillinger-Weber potential. Our simulations address the orientation dependence of the defect production threshold as well as the structure and stability of the resulting vacancy-interstitial pairs. Near the <111> directions, a vacancy tetrahedral-interstitial pair is produced for 25 eV recoils. However, at 30 eV recoil energy, the resulting interstitial is found to be the <110> split dumbbell configuration. This Frenkel pair configuration is lower in energy than the former by 1.2 eV. Moreover, upon warming of the sample from 10 K the tetrahedral interstitial converts to a <110> split before finally recombining with the vacancy. Along <100> directions, a vacancy-<110> split interstitial configuration is found at the threshold energy of 22 eV. Near <110> directions, a wide variety of closed replacement chains are found to occur for recoil energies up to 45 eV. At 45 eV, the low energy vacancy-<l 10> split configuration is found. At 300 K, the results are similar. We provide details on the atomic structure and relaxations near these defects as well as on their mobilities.

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8 p.

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OSTI as DE94008292

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  • Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 29 Nov - 3 Dec 1993

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  • Other: DE94008292
  • Report No.: UCRL-JC--116364
  • Report No.: CONF-931108--92
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 142553
  • Archival Resource Key: ark:/67531/metadc621227

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  • February 1, 1994

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  • June 16, 2015, 7:43 a.m.

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  • Feb. 17, 2016, 3:29 p.m.

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Caturla, M.J.; Rubia, T.D. de la & Gilmer, G.H. Point defect production, geometry and stability in silicon: A molecular dynamics simulation study, article, February 1, 1994; California. (digital.library.unt.edu/ark:/67531/metadc621227/: accessed January 16, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.