Lanczos and Recursion Techniques for Multiscale Kinetic Monte Carlo Simulations

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We review an approach to the simulation of the class of microstructural and morphological evolution involving both relatively short-ranged chemical and interfacial interactions and long-ranged elastic interactions. The calculation of the anharmonic elastic energy is facilitated with Lanczos recursion. The elastic energy changes affect the rate of vacancy hopping, and hence the rate of microstructural evolution due to vacancy mediated diffusion. The elastically informed hopping rates are used to construct the event catalog for kinetic Monte Carlo simulation. The simulation is accelerated using a second order residence time algorithm. The effect of elasticity on the microstructural development has been assessed. ... continued below

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Rudd, R E; Mason, D R & Sutton, A P March 13, 2006.

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We review an approach to the simulation of the class of microstructural and morphological evolution involving both relatively short-ranged chemical and interfacial interactions and long-ranged elastic interactions. The calculation of the anharmonic elastic energy is facilitated with Lanczos recursion. The elastic energy changes affect the rate of vacancy hopping, and hence the rate of microstructural evolution due to vacancy mediated diffusion. The elastically informed hopping rates are used to construct the event catalog for kinetic Monte Carlo simulation. The simulation is accelerated using a second order residence time algorithm. The effect of elasticity on the microstructural development has been assessed. This article is related to a talk given in honor of David Pettifor at the DGP60 Workshop in Oxford.

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PDF-file: 19 pages; size: 0.5 Mbytes

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  • Journal Name: Progress in Materials Science, vol. 52, N/A, January 10, 2007, pp. 319-332

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  • Report No.: UCRL-JRNL-219802
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 899449
  • Archival Resource Key: ark:/67531/metadc888208

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  • March 13, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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  • Nov. 29, 2016, 4:47 p.m.

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Rudd, R E; Mason, D R & Sutton, A P. Lanczos and Recursion Techniques for Multiscale Kinetic Monte Carlo Simulations, article, March 13, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc888208/: accessed October 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.