Molecular dynamics (MD) simulations are conducted to determine non-equilibrium energy accommodation coefficients for aluminum-inert gas systems for a surface temperature of 300 K and gas temperatures in the range of 1000–3000 K. Three different gases are considered: helium, argon, and xenon. Density functional theory (DFT) simulations are conducted to obtain gas-surface interaction potentials and these are then fed as inputs to MD simulations. Effects of temperature and atomic weight of the gas on the accommodation coefficient are explored. Calculated accommodation coefficients are of the order of 0.1 and it is weakly dependent on gas temperature, in contrast to the predictions of Altman's model. Results suggest that energy accommodation coefficients are greatest for argon and lowest for helium for all temperatures considered in this study. This is explained by independently probing the effects of well depth and mass ratio and determining the relative importance of these two effects for the systems under consideration. Lorentz–Berthelot mixing rules substantially over predict the potential well depth, resulting in higher accommodation coefficients. The underlying physics and mechanisms are unraveled using a simple 1-D collision model.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry