Modelling transient heat conduction in solids at multiple length and time scales: A coupled non-equilibrium molecular dynamics/continuum approach

A method for controlling the thermal boundary conditions of non-equilibrium molecular dynamics simulations is presented. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. It works by regulating the temperature in a thermost...

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Bibliographic Details
Published in:Journal of computational physics 2009-10, Vol.228 (19), p.7412-7425
Main Authors: Jolley, Kenny, Gill, Simon P.A.
Format: Article
Language:English
Subjects:
ALGORITHMS
Atomistic/continuum coupling
BOUNDARY CONDITIONS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computational techniques
CROSS SECTIONS
EQUILIBRIUM
Exact sciences and technology
HEAT FLUX
Heat transfer
Mathematical methods in physics
Molecular dynamics
MOLECULAR DYNAMICS METHOD
Multiscale modelling
NOSE
PHONONS
Physics
SIMULATION
STEADY-STATE CONDITIONS
STOCHASTIC PROCESSES
THERMAL CONDUCTION
THERMOSTATS
THREE-DIMENSIONAL CALCULATIONS
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Summary:A method for controlling the thermal boundary conditions of non-equilibrium molecular dynamics simulations is presented. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. It works by regulating the temperature in a thermostatted boundary region by feedback control to achieve the desired temperature at the edge of an inner region where the true atomistic dynamics are retained. This is necessary to avoid intrinsic boundary effects in non-equilibrium molecular dynamics simulations. Three thermostats are investigated: the global deterministic Nosé–Hoover thermostat and two local stochastic thermostats, Langevin and stadium damping. The latter thermostat is introduced to avoid the adverse reflection of phonons that occurs at an abrupt interface. The method is then extended to allow atomistic/continuum models to be thermally coupled concurrently for the analysis of large steady state and transient heat conduction problems. The effectiveness of the algorithm is demonstrated for the example of heat flow down a three-dimensional atomistic rod of uniform cross-section subjected to a variety of boundary conditions.
ISSN:0021-9991
1090-2716
DOI:10.1016/j.jcp.2009.06.035