Effect of fluorine additions on the stability of Mg3Si4O10(OH)2: Computer simulation
Tóm tắt
The computer simulation of the effect of dopant F atoms on the stability of Mg3Si4O10(OH)2 has been carried out using the density functional theory and pseudopotential method. It has been shown that the mechanism of dehydration is implemented by removing first hydrogen, and then (from the same OH positions) oxygen atoms. Incorporation of doped F atoms into the lattice leads to an increase in the O and H binding energies.
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