An atomistic-to-continuum coupling method for heat transfer in solids

G. J. Wagner; R. E. Jones; J. A. Templeton; M. L. Parks

doi:10.1016/j.cma.2008.02.004

An atomistic-to-continuum coupling method for heat transfer in solids

G. J. Wagner, R. E. Jones, J. A. Templeton, M. L. Parks

Research output: Contribution to journal › Article › peer-review

63 Scopus citations

Abstract

In this work, we present a seamless, energy-conserving method to couple atomistic and continuum representations of a temperature field in a material. This technique allows a molecular dynamics simulation to be used in localized regions of the computational domain, surrounded and overlaid by a continuum finite element representation. Thermal energy can pass between the two regions in either direction, making larger simulations of nano-scale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyze a set of representative simulations.

Original language	English
Pages (from-to)	3351-3365
Number of pages	15
Journal	Computer Methods in Applied Mechanics and Engineering
Volume	197
Issue number	41-42
DOIs	https://doi.org/10.1016/j.cma.2008.02.004
State	Published - Jul 1 2008
Externally published	Yes

Keywords

Atomistic-to-continuum coupling
Finite elements
Heat transfer
Multi-scale simulations

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10.1016/j.cma.2008.02.004

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abstract = "In this work, we present a seamless, energy-conserving method to couple atomistic and continuum representations of a temperature field in a material. This technique allows a molecular dynamics simulation to be used in localized regions of the computational domain, surrounded and overlaid by a continuum finite element representation. Thermal energy can pass between the two regions in either direction, making larger simulations of nano-scale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyze a set of representative simulations.",

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AU - Jones, R. E.

AU - Templeton, J. A.

AU - Parks, M. L.

PY - 2008/7/1

Y1 - 2008/7/1

N2 - In this work, we present a seamless, energy-conserving method to couple atomistic and continuum representations of a temperature field in a material. This technique allows a molecular dynamics simulation to be used in localized regions of the computational domain, surrounded and overlaid by a continuum finite element representation. Thermal energy can pass between the two regions in either direction, making larger simulations of nano-scale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyze a set of representative simulations.

AB - In this work, we present a seamless, energy-conserving method to couple atomistic and continuum representations of a temperature field in a material. This technique allows a molecular dynamics simulation to be used in localized regions of the computational domain, surrounded and overlaid by a continuum finite element representation. Thermal energy can pass between the two regions in either direction, making larger simulations of nano-scale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyze a set of representative simulations.

KW - Atomistic-to-continuum coupling

KW - Finite elements

KW - Heat transfer

KW - Multi-scale simulations

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U2 - 10.1016/j.cma.2008.02.004

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SN - 0045-7825

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EP - 3365

JO - Computer Methods in Applied Mechanics and Engineering

JF - Computer Methods in Applied Mechanics and Engineering

IS - 41-42

ER -

An atomistic-to-continuum coupling method for heat transfer in solids

Abstract

Keywords

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