Effect of Re content on the γ/γ′ interface: A Monte Carlo simulation

Modified embedded-atom method interatomic potentials for the Ni–Co binary and the Ni–Al–Co ternary systems

“…Indeed, first-principles calculations have been used to investigate effects of alloying elements on solid solution hardening of γ matrix (stacking fault energy [30,31], elastic moduli [32]), hardening of γ′ precipitate phase (site preference [33][34][35][36], elastic moduli [34,35], lattice parameters [34][35][36], antiphase boundary energy [37,38], superlattice stacking fault energy [38,39]), strengthening of γ/γ′ interface [40][41][42], diffusion in γ matrix [43], and segregation tendency to grain boundaries [44]. Large-scale simulations based on interatomic potentials have also been utilized to investigate larger scale materials properties such as dislocation-precipitate interaction [45], misfit dislocation in γ/γ′ interface [46,47] and grain boundary diffusion [48], as well as static properties such as the effects of alloying elements on stacking fault energy [49] in γ matrix, elastic moduli in γ′ precipitate phase [50], segregation tendency to γ/γ′ interface [51], strengthening of γ/γ′ interface [52] or grain boundaries [53].…”

Monte Carlo simulations of strain-driven elemental depletion or enrichment in Cu95Al5 and Cu90Al10 alloys

“…This potential has already been successfully applied for the study of bulk, surface, and nanoparticles of metals and alloys through incorporating many-body interactions [14][15][16][17][18]. In the framework of MAEAM, the energy of a system can be written as…”

“…1 were evolved via (a) atomic positions exchange between two randomly chosen particles with different chemical types and (b) particle displacement in an arbitrary direction for randomly selected single atom. An identity or position switch attempt was accepted or rejected according to the Metropolis criterion [17][18][19]. In other words, the attempt is accepted when the change in total energy DE is negative; otherwise, it is accepted only if the exp(ÀDE/k B T) is greater than a random number.…”

“…In this work, we first propose an interatomic potential for the Cu-Al system based on the modified analytic embedded-atom method (MAEAM) [14][15][16][17][18]. Then we report its applicability to element segregation in deformed a Cu 100Àx Al x (x = 5 and 10) solid solutions and nanostructured alloys combining with the Monte Carlo (MC) simulations.…”