First principles informed atomistic-scale calculations of equilibrium energy accommodation coefficients for aluminum-noble gas systems

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dc.contributor.author Yadav, Pinki
dc.contributor.author Kulkarni, Prasanna
dc.contributor.author Sundaram, Dilip Srinivas
dc.date.accessioned 2020-04-03T15:43:53Z
dc.date.available 2020-04-03T15:43:53Z
dc.date.issued 2020-03
dc.identifier.citation Yadav, Pinki; Kulkarni, Prasanna and Sundaram, Dilip Srinivas, “First principles informed atomistic-scale calculations of equilibrium energy accommodation coefficients for aluminum-noble gas systems”, Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.9b11394, vol. 124, no. 13,pp. 7182-7195, Mar. 2020. en_US
dc.identifier.issn 1932-7447
dc.identifier.issn 1932-7455
dc.identifier.uri http://dx.doi.org/10.1021/acs.jpcc.9b11394
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/5273
dc.description.abstract First principles informed atomistic-scale simulations are conducted to compute equilibrium energy accommodation coefficients of aluminum-noble gas systems for a temperature range of 25-800 K. Density Functional Theory (DFT) derived gas-solid potential functions are employed to facilitate accurate predictions. Three different gases are considered: helium, argon, and xenon. Two different methods are employed to calculate accommodation coefficients: the parallel slab and single slab methods. In the parallel slab method, the gas is sandwiched between two parallel Al slabs and a temperature gradient is imposed. In the single slab method, the interaction between each gas atom and a slab is simulated separately and over 10,000 such interactions are considered. The accommodation coefficients are generally lowest for helium and greatest for xenon. At a temperature of 300 K, the computed accommodation coefficients are 0.09, 0.27, and 0.34 for helium, argon, and xenon, respectively. The effect of temperature on accommodation coefficient is also studied and new physical insights are offered to explain the temperature dependence of accommodation coefficient. Deficiencies and issues with classical models are identified. Contradictions and scatter in the experimental data are also resolved. Predictions agree reasonably well with the experimental data reported for smooth bare aluminum surfaces, but exhibit poor agreement with other available experimental data reported for rough and passivated surfaces. The parallel slab method is found to be more effective for computing equilibrium accommodation coefficients.
dc.description.statementofresponsibility by Pinki Yadav, Prasanna Kulkarni and Dilip Srinivas Sundaram
dc.language.iso en_US en_US
dc.publisher American Chemical Society en_US
dc.title First principles informed atomistic-scale calculations of equilibrium energy accommodation coefficients for aluminum-noble gas systems en_US
dc.type Article en_US
dc.relation.journal Journal of Physical Chemistry C


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