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

Abstract

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.

Authors:
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
883810
Report Number(s):
UCRL-BOOK-206080
TRN: US200615%%261
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Book
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; DISLOCATIONS; KINETICS; MECHANICAL PROPERTIES; MICROSTRUCTURE; NUCLEATION; PLASTICITY; QUANTUM MECHANICS; SIMULATION

Citation Formats

Moriarty, J A. Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation. United States: N. p., 2004. Web.
Moriarty, J A. Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation. United States.
Moriarty, J A. 2004. "Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation". United States. https://www.osti.gov/servlets/purl/883810.
@article{osti_883810,
title = {Bridging the Gap between Quantum Mechanics and Large-Scale Atomistic Simulation},
author = {Moriarty, J A},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/883810}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 16 00:00:00 EDT 2004},
month = {Mon Aug 16 00:00:00 EDT 2004}
}

Book:
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