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NVT simulation of the oxidation behavior of Mg(0001) at 300 K and an O2 partial pressure 10 atm. Upon contact of the first O2 molecules, the surface heats to several 1000 K. The high temperature fosters the formation of a rock salt interphase structure on top of the Mg anode. The maximum surface temperature T surf,max was determined from the temperature profiles in Figure S14.
