Modeling: The Role of Atomistic Simulations
Abstract
A major advantage of atomistic simulations is that a detailed picture of the model under investigation is available, and so they have been very instrumental in explaining the connection of macroscopic properties to the atomic scale. Simulations play a significant role in the development and testing of theories. For example, simulations have been extensively used to test the modecoupling theory (MCT). The theory predicts that at some critical temperature Tc, known as the modecoupling temperature, the supercooled liquid undergoes a structural arrest, prohibiting the system from accessing all possible states, thus, essentially undergoing an ergodic to nonergodic transition. It gives definite predictions on various correlation functions that can be calculated directly in simulations. Simulations and MCT have played a tremendous role in elucidating a majority of what we now understand about the dynamics of glassforming systems. Simulations can also be used to compare with experimental results to validate the model, so that one can use simulation results to measure properties not accessible to experiments. In many cases, as will be illustrated in the next sections, results of simulations motivate experimental investigations. Part of the goal of this chapter is to examine the contributions of atomic simulations to the current statemore »
 Authors:
 ORNL
 Publication Date:
 Research Org.:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC)
 OSTI Identifier:
 930922
 DOE Contract Number:
 DEAC0500OR22725
 Resource Type:
 Book
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; CORRELATION FUNCTIONS; CRITICAL TEMPERATURE; METALLIC GLASSES; SIMULATION; TESTING
Citation Formats
Aga, Rachel S, and Morris, James R. Modeling: The Role of Atomistic Simulations. United States: N. p., 2007.
Web.
Aga, Rachel S, & Morris, James R. Modeling: The Role of Atomistic Simulations. United States.
Aga, Rachel S, and Morris, James R. Mon .
"Modeling: The Role of Atomistic Simulations". United States.
doi:.
@article{osti_930922,
title = {Modeling: The Role of Atomistic Simulations},
author = {Aga, Rachel S and Morris, James R},
abstractNote = {A major advantage of atomistic simulations is that a detailed picture of the model under investigation is available, and so they have been very instrumental in explaining the connection of macroscopic properties to the atomic scale. Simulations play a significant role in the development and testing of theories. For example, simulations have been extensively used to test the modecoupling theory (MCT). The theory predicts that at some critical temperature Tc, known as the modecoupling temperature, the supercooled liquid undergoes a structural arrest, prohibiting the system from accessing all possible states, thus, essentially undergoing an ergodic to nonergodic transition. It gives definite predictions on various correlation functions that can be calculated directly in simulations. Simulations and MCT have played a tremendous role in elucidating a majority of what we now understand about the dynamics of glassforming systems. Simulations can also be used to compare with experimental results to validate the model, so that one can use simulation results to measure properties not accessible to experiments. In many cases, as will be illustrated in the next sections, results of simulations motivate experimental investigations. Part of the goal of this chapter is to examine the contributions of atomic simulations to the current state of understanding of metallic glasses.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}

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