The calculation of surface free energy based on embedded atom method for solid nickel

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles

“…In the present paper, EAM and MEAM potentials are used in contrast to MAEAM potential suggested by Luo et al 23 Comparing the present results to that in Luo et al 23 we find that the size-dependent trend of surface energy density is the same only if the defined radius is consistent. This finding denotes that the result is hardly relevant to the chosen potentials.…”

“…A downward trend of surface energy density as a function of the increasing nanoparticle size was observed. 20 21 The same conclusion for Cu nanoparticles resulting from MD simulation with EAM potential was made by Bian et al 22 However, Luo et al 23 employed a modified analytic embedded atom method (MAEAM) in MD simulation and found an upward trend of surface energy density varying with the increasing size of Ni nanoparticles. Apparently, the potential function may be a governing role on the varying trend.…”

“…This finding denotes that the result is hardly relevant to the chosen potentials. In order to compare with the results given by Luo et al 23 in which the calculation was conducted at 0 K for Ni nanoparticles, we also carry out simulation on Ni at 0 K with both EAM and MEAM potentials. Figure 8 gives the surface energy density for Ni nanoparticles as a function of the reciprocal diameter of Ni nanoparticles, in which the above mentioned three kinds of definitions of radius are used and the value of surface energy density for bulk Ni material is shown for comparison.…”

“…Both EAM potential 24 25 and MEAM potential 26 27 are adopted to describe interactions among atoms in our simulations. The results of MAEAM potential given by Luo et al 23 will be compared and discussed at the end of this paper.…”

“…19 MD simulation is always adopted in practice to find the size effect of surface energy density of nanoparticles. [20][21][22][23] 20 21 in which density functional theory (DFT) calculations were carried out for nanoparticles with radius below 10 nm and MD simulations with EAM potential were conducted for nanoparticles with radius above 10 nm. A downward trend of surface energy density as a function of the increasing nanoparticle size was observed.…”