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The sputtering and reflection properties of wurtzite beryllium oxide (BeO) subjected to deuterium (D) ions bombardment at 300 K with ion energy between 10 eV and 200 eV is studied by classical molecular dynamics. Cumulative irradiations of wurtzite BeO show a D concentration threshold above which an 'unphysical dramatic' sputtering is observed. From the cumulative irradiations, simulation cells with differen D concentrations are used to run non-cumulative irradiations at different concentrations. Using a D concentration close to the experimentally determined saturation concentration (0.12 atomic fraction), the simulations are able to reproduce accurately the experimental sputtering yield of BeO materials. The processes driving the sputtering of beryllium (Be) and oxygen (O) atoms as molecules are subsequently determined. At low irradiation energy, between 10 eV and 80 eV, swift chemical sputtering is dominant and produces mostly OD<sub>z</sub> molecules. At high energy, the sputtered molecules are mostly Be<sub>x</sub>O<sub>y</sub> molecules (mainly BeO dimer). Four different processes are associated to the formation of such molecules: the physical sputtering of BeO dimer, the delayed swift chemical sputtering not involving D ions and the detachment-induced sputtering. The physical sputtering of BeO dimer can be delayed if the sputtering event implies two interactions with the incoming ion (the first interaction in its way in the material, the other in its way out if it is backscattered). The detachment-induced sputtering is a characteristic feature of the ' dramatic' sputtering and is mainly observed when the concentration of D is close to the threshold leading to this sputtering regime.
This article was published in the following journal.
Name: Journal of physics. Condensed matter : an Institute of Physics journal
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A computer simulation developed to study the motion of molecules over a period of time.
The isotopic compound of hydrogen of mass 2 (deuterium) with oxygen. (From Grant & Hackh's Chemical Dictionary, 5th ed) It is used to study mechanisms and rates of chemical or nuclear reactions, as well as biological processes.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
Deuterium. The stable isotope of hydrogen. It has one neutron and one proton in the nucleus.
Beryllium. An element with the atomic symbol Be, atomic number 4, and atomic weight 9.01218. Short exposure to this element can lead to a type of poisoning known as BERYLLIOSIS.