https://www.selleckchem.com/pr....oducts/gsk2643943a.h
The potentials are fitted to a large training set containing DFT values of cluster energies and atomic forces, and the DFT results are used as benchmark data to assess the performance of Gupta and Coulomb-corrected-Gupta EP models. Quite surprisingly, the charge-transfer correction is found to represent only 6% of the nanoalloy binding energies, yet this quantitatively small correction has a sizable beneficial effect on the predicted relative energies of homotops. Zn-Mg bulk alloys are used as the sacrificial material in corrosion-p
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