Accelerated molecular dynamics and equation-free methods for simulating diffusion in solids.

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Description

Many of the most important and hardest-to-solve problems related to the synthesis, performance, and aging of materials involve diffusion through the material or along surfaces and interfaces. These diffusion processes are driven by motions at the atomic scale, but traditional atomistic simulation methods such as molecular dynamics are limited to very short timescales on the order of the atomic vibration period (less than a picosecond), while macroscale diffusion takes place over timescales many orders of magnitude larger. We have completed an LDRD project with the goal of developing and implementing new simulation tools to overcome this timescale problem. In particular, ... continued below

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146 p.

Creation Information

Deng, Jie; Zimmerman, Jonathan A.; Thompson, Aidan Patrick; Brown, William Michael (Oak Ridge National Laboratories, Oak Ridge, TN); Plimpton, Steven James; Zhou, Xiao Wang et al. September 1, 2011.

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Description

Many of the most important and hardest-to-solve problems related to the synthesis, performance, and aging of materials involve diffusion through the material or along surfaces and interfaces. These diffusion processes are driven by motions at the atomic scale, but traditional atomistic simulation methods such as molecular dynamics are limited to very short timescales on the order of the atomic vibration period (less than a picosecond), while macroscale diffusion takes place over timescales many orders of magnitude larger. We have completed an LDRD project with the goal of developing and implementing new simulation tools to overcome this timescale problem. In particular, we have focused on two main classes of methods: accelerated molecular dynamics methods that seek to extend the timescale attainable in atomistic simulations, and so-called 'equation-free' methods that combine a fine scale atomistic description of a system with a slower, coarse scale description in order to project the system forward over long times.

Physical Description

146 p.

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  • Report No.: SAND2011-6659
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/1030307 | External Link
  • Office of Scientific & Technical Information Report Number: 1030307
  • Archival Resource Key: ark:/67531/metadc836223

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  • September 1, 2011

Added to The UNT Digital Library

  • May 19, 2016, 3:16 p.m.

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  • Dec. 2, 2016, 7 p.m.

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Deng, Jie; Zimmerman, Jonathan A.; Thompson, Aidan Patrick; Brown, William Michael (Oak Ridge National Laboratories, Oak Ridge, TN); Plimpton, Steven James; Zhou, Xiao Wang et al. Accelerated molecular dynamics and equation-free methods for simulating diffusion in solids., report, September 1, 2011; United States. (digital.library.unt.edu/ark:/67531/metadc836223/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.