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Liquid/vapor surface tension of metals: embedded atom method with charge gradient corrections

Webb, Edmund B.; Grest, Gary S.

In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.