Determination of modified embedded atom method parameters for nickel

Abstract

The modified embedded atom method (MEAM) is an empirical extension of the embedded atom method that includes angular forces. A detailed study is presented to show the effect of various MEAM parameters on the calculated properties of a model material, nickel. Over 50 physical properties of nickel are calculated for four MEAM potentials. It is found that, in general, the predicted material properties are extremely insensitive to the parameter variations examined. In a few cases: interstitial migration; the (110) surface reconstruction; and the coefficient of thermal expansion, significant effects of potential were found. Minor differences were also found for the vacancy migration energy, the interstitial formation energy, and the stability of the b.c.c. structure. These results point out the appropriate experimental measurements or first principles calculations that need to be performed to obtain a reliable MEAM parameter set. This work results in a MEAM potential that reproduces all of the experimental data examined.