The melting mechanism in binary Pd_0.25Ni_0.75 nanoparticles: molecular dynamics simulations

Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles

“…It is known that, when the radius is below a critical value, the melting point of the nanoparticle decreases with decreasing radius. Although there is no linear function between the melting point and radius, it varies linearly with the reciprocal of the radius [10,60,61]. This linear relationship is also observed for the Fe-Ni-Cr nanoparticles in our simulations, as shown in Fig.…”

Fourth-Order Strain Gradient Bar-Substrate Model With Nonlocal and Surface Effects for the Analysis of Nanowires Embedded in Substrate Media

“…The available numerical models to characterize the mechanical responses of nanostructures in the structural engineering field fall into two categories, namely, (i) atomistic models; and (ii) continuummechanics models. The atomistic models are established at molecular or atomic level based on several techniques, such as molecular dynamics simulations [6][7], density functional theory [8][9], etc. These models can provide comprehensive details and are beneficial in the analysis of small and simple nanostructures [10].…”

Thermal properties and segregation phenomena in transition metals and alloys: modeling based on modified cohesive-energies

“…Thus, in the derivation of semiempirical interatomic potential parameters within the tightbinding based second-moment approximation (TB-SMA), and in embedded-atom methods (EAM, MAEAM), experimentally derived E coh were mostly used [4,5], while some other studies employed density functional theory (DFT) computed values [6]. More recent examples comprise modeling of compositional configuration in binary [7][8][9][10] and ternary [11] TM alloy NPs, including surface segregation phenomena and structural transitions [10]. A more direct involvement of E coh in modeling of NPs appeared in the framework of the bond-order-simulation approach [12].…”