Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation

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The prospect of modeling across disparate length and time scales to achieve a predictive multiscale description of real materials properties has attracted widespread research interest in the last decade. To be sure, the challenges in such multiscale modeling are many, and in demanding cases, such as mechanical properties or dynamic phase transitions, multiple bridges extending from the atomic level all the way to the continuum level must be built. Although often overlooked in this process, one of the most fundamental and important problems in multiscale modeling is that of bridging the gap between first-principles quantum mechanics, from which true predictive ... continued below

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14 p. (0.2 MB)

Creation Information

Moriarty, J. A. August 16, 2004.

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Description

The prospect of modeling across disparate length and time scales to achieve a predictive multiscale description of real materials properties has attracted widespread research interest in the last decade. To be sure, the challenges in such multiscale modeling are many, and in demanding cases, such as mechanical properties or dynamic phase transitions, multiple bridges extending from the atomic level all the way to the continuum level must be built. Although often overlooked in this process, one of the most fundamental and important problems in multiscale modeling is that of bridging the gap between first-principles quantum mechanics, from which true predictive power for real materials emanates, and the large-scale atomistic simulation of thousands or millions of atoms, which is usually essential to describe the complex atomic processes that link to higher length and time scales. For example, to model single-crystal plasticity at micron length scales via dislocation-dynamics simulations that evolve the detailed dislocation microstructure requires accurate large-scale atomistic information on the mobility and interaction of individual dislocations. Similarly, modeling the kinetics of structural phase transitions requires linking accurate large-scale atomistic information on nucleation processes with higher length and time scale growth processes.

Physical Description

14 p. (0.2 MB)

Notes

PDF-file: 14 pages; size: 0.2 Mbytes

Source

  • Handbook of Materials Modeling, Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation, Springer, Dordrecht, 2005, pp. 2737-2747

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  • Report No.: UCRL-BOOK-206080
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 883810
  • Archival Resource Key: ark:/67531/metadc892911

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Office of Scientific & Technical Information Technical Reports

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

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • August 16, 2004

Added to The UNT Digital Library

  • Sept. 23, 2016, 2:42 p.m.

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  • April 13, 2017, 5:54 p.m.

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Moriarty, J. A. Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation, book, August 16, 2004; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc892911/: accessed November 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.