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- W2082010041 abstract "In this manuscript, we derive thermomechanical continuum equations directly from molecular dynamics using the generalized mathematical homogenization (GMH) theory. GMH is a space-time multiple-scale asymptotic expansion method, which constructs the coupled atomistic unit-cell problem and the coarse-scale (continuum) problem. The fine-scale problem derived can be interpreted as a molecular dynamics problem on a unit cell, subjected to the coarse-scale fields including macroscopic deformation gradient and temperature. The coarse-scale problem derived is a constitutive law-free continuum thermomechanical equation, which calculates the overall stress and thermal flux vector directly from atomistics. Numerical experiments have been conducted to verify the formulation against the reference molecular dynamics solution. Attention is restricted to one-dimensional problems." @default.
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- W2082010041 date "2005-01-01" @default.
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- W2082010041 title "Generalized Mathematical Homogenization of Atomistic Media at Finite Temperatures" @default.
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- W2082010041 doi "https://doi.org/10.1615/intjmultcompeng.v3.i4.10" @default.
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