Point-defect properties in body-centered cubic transition metals with analytic EAM interatomic potentials

Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb

“…In Table 1, the formation energies for the SIA defects of Fig. 1 are shown together with some data found in the literature [22,27,31,33]. We have also added the 〈100〉 and 〈110〉 dumbbells for a complete comparison.…”

“…A modified analytic EAM (MEAM) potential that included an energy term alteration was proposed by Zhang et al [26] showing a better agreement with experimental vacancy data. It was later applied to interstitial formation energy calculations as well [27]. To our knowledge, all these cMD efforts culminated with the introduction of a 2NN MEAM interatomic potential for bcc transition metals by Lee et al [28], who claimed that the inclusion of a radial cutoff distance on the simulations does not affect the applicability of the potential.…”

Atomistic study of small helium bubbles in plutonium

“…Our group proposed another modified method [11]. With introducing a modified energy term M(P) to the total energy expression to express the energy difference resulting from the electron density difference and to correct the negative Cauchy relation, a new type of modified analytic EAM (MAEAM) has been constructed for almost all typical metals [12][13][14][15][16][17].…”

“…The present MAEAM describes the total energy E t of any structure as the sum of three terms, a many-body term depending on the local electron density, a two-body term depending on interatomic distances, and a modification term to correct for the assumption of the linear superposition of atomic electron density in the original EAM [14][15][16][17]:…”

Formation mechanism of the di-vacancy in FCC metal Pt

“…The embedding function F(r i ), the pair potential f(r ij ), the modified term M(P i ) and the atomic electron density f(r ij ) are taken in the following forms [17][18][19]:…”