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Research Papers

Modeling and Simulation of Wave Propagation Based on Atomistic Field Theory

[+] Author and Article Information
Xianqiao Wang, James D. Lee

Department of Mechanical and Aerospace Engineering, George Washington University, Washington, DC 20052

Qian Deng

Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, FL 32611

J. Appl. Mech 78(2), 021012 (Nov 10, 2010) (9 pages) doi:10.1115/1.4002530 History: Received July 30, 2009; Revised February 04, 2010; Posted September 09, 2010; Published November 10, 2010; Online November 10, 2010

Motivated by the need for a more efficient simulation of material behavior at both larger length scale and longer time scale than direct molecular dynamics simulation, an atomistic field theory (AFT) for modeling and simulation of multiphase material systems has been developed. Atomistic formulation of the multiscale field theory and its corresponding finite element implementation are briefly introduced. By virtue of finite element analysis of classical continuum mechanics, we show the existing phenomena of spurious wave reflections at the interfaces between regions with different mesh sizes. AFT is employed to investigate the wave propagation in magnesium oxide from the atomistic region to the continuum region without any special numerical treatment. Unlike some other atomistic/continuum computational methods, AFT has demonstrated the capability to display both acoustic and optic types of wave motion. Numerical results show that AFT has the capability to significantly reduce the wave reflections at the interface. This work provides a more fundamental understanding of wave reflections at the atomistic/continuum interface.

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Figures

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Figure 1

Crystal structural of MgO

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Figure 2

Schematic drawing of three different models of a small MgO specimen: (a) C-C, (b) A-A, and (c) A-C

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Figure 3

Central displacement versus time for three models: (a) C-C, (b) A-A, and (c) A-C

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Figure 4

Wave propagation in C-C model with optic input: (a) relative displacement versus time of L2 and (b)central displacement versus time of L2

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Figure 5

Schematic drawing of two different finite mesh models of a MgO specimen: (a) model I and (b) model II

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Figure 6

Wave propagation for model I: (a) low frequency ω=250π and (b) high frequency ω=2000π

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Figure 7

Wave propagation with the input wave frequency ω=1000π: (a) model I and (b) model II

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Figure 8

Computational model of MgO specimen under a compression loading

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Figure 9

Schematic picture of AFT model with force distribution

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Figure 10

Central displacement versus time for MD model

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Figure 11

Central displacement versus time for AFT model

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Figure 12

Contour plots of wave propagation

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