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An Atomistic-to-Continuum Coupling Method for Heat Transfer in Solids G.J. Wagner a,∗ , R.E. Jones a , J.A. Templeton a , M.L. Parks b a Sandia National Laboratories, Livermore, CA 94551 b Sandia National Laboratories, Albuquerque, NM 87123 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 representa- tion. Thermal energy can pass between the two regions in either direction, making larger simulations of nanoscale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyz e a set of representative simu lations . Key words: atomistic-to-continuum coupling, heat transfer, finite elements, multi-scale simulations 1 Introduction As technological advances allow the engineering of devices at ever decreasing length scales, and as ever increasing fidelity is demanded in the computational simulation of these devices, it has become clear that traditional material models based on continuum descriptions of solids can be inadequate at the micro- and nano-scales. Surface effects, grain boundaries, defects, and other devia- tions from a perfect continuum can have a large effect on material behavior at these scales, and simulation techniques based on descriptions at the atom scale, such as molecular dynamics (MD), have become an important part of ∗ Corresponding author. Email addresses: [email protected] (G.J. Wagner), [email protected] (R.E. Jones), [email protected] (J.A. Templeton), [email protected] (M.L. Parks). Preprint submitted to Elsevier Science 1 F ebruary 2008

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