When I equalise an FeS phase (with Fe^{2+} and S^{2-} ions) using a reaxff force-field and look at the resulting atomic charges, I get Fe~=0.25 and S~=-0.25. Similarly for Fe3S4 (which also includes Fe^{3+}) I get Fe~=0.285 and 0.315. How should I interpret these values, are they normalised in some way?
Kind Regards,
Chris
When I equalise an FeS phase (with Fe^{2+} and S^{2-} ions) using a reaxff force-field and look at the resulting atomic charges, I get Fe~=0.25 and S~=-0.25. Similarly for Fe3S4 (which also includes Fe^{3+}) I get Fe~=0.285 and 0.315. How should I interpret these values, are they normalised in some way?
Kind Regards,
Chris