Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics
TA Sipkens and KJ Daun, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20431-20443 (2018).
This work investigates how the interatomic surface potential influences molecular dynamics (MD)derived thermal accommodation coefficients (TACs). Iron, copper, and silicon surfaces are considered over a range of temperatures that include their melting points. Several classes of potentials are reviewed, including two-body, three-body, and bond-order force fields. MD-derived densities and visualization of the surfaces are used to explain the differences in the parameterizations of these potentials within the context of gas-surface scattering. Finally, TACs are predicted for a range of gas-surface combinations, and recommended values of the TAC are selected that take into account the robustness and uncertainties of each of the considered parameterizations. Further, it is observed that there is a significant change in the TAC about phase changes that must be taken into account for applications with a large range of surface temperatures.
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