Molecular dynamics study of homogeneous crystal nucleation in amorphous silicon

Molecular dynamics simulation of icosahedral Si quantum dot formation from liquid droplets

“…In our MD simulations, Si atoms are modeled by the empirical Tersoff potential, which is known to reproduce structural properties well, including tetrahedral bonding networks in both crystalline and amorphous phases. [22][23][24] By choosing the empirical potential, we can perform simulations long enough to study the formation process of i-Si QDs. When one uses empirical potentials, it is necessary to consider the transferability of the potentials.…”

“…We can thus estimate the melting point in a reduced unit as 0.76Ͻ T m / T m bulk Ͻ 0.85, where T m bulk = 2350 K is the melting point estimated for bulk Si using the Tersoff model. 23 Considering the fact that the experimental melting point of bulk Si is 1685 K, the i-Si QD can be produced by controlling the temperature of Si nanoparticles below 0.85ϫ 1685 K = 1432 K.…”

Modeling the kinetics of silica nanocolloid formation and precipitation in geologically relevant aqueous solutions

“…where silica follows the general behavior observed for precipitation in closed systems; the supersaturation in solution declines as monomeric silica (SiO 2(mono) ) nucleates and grows to a critical nucleus (SiO 2(cn) ) whose size may vary depending on the experimental conditions (Rajasekaran et al, 2003;Izumi et al, 2005;Madras and McCoy, 2005). The critical nucleus is defined as the smallest cluster of molecules or atoms needed for growth to continue spontaneously.…”

Peculiarities of crystallization at high undercooling: Analysis of the simulation data for aluminum

“…The rate of nucleation was in focus of a few recent studies on modeling [14,[17][18][19]. Simulation data are important for checking the temperature dependence of the nucleation rate [17].…”