We employ two-body and three-body bond-orientational order-parameters, in conjunction with non-Boltzmann sampling to calculate the free energy barrier to nucleation of crystalline phases of water. We find that, as the coupling between the successive peaks of the direct correlation function increases, the free energy barrier to nucleation decreases. On this basis we explain the important paramet...

We study the Li clustering process on graphene and obtain the geometry, nucleation barrier, and electronic structure of the clusters using first-principles calculations. We estimate the concentration-dependent nucleation barrier for Li on graphene. While the nucleation occurs more readily with increasing Li concentration, possibly leading to the dendrite formation and failure of the Li-ion batt...

The density functional approach to nucleation is extended to the study of the condensation of associating fluids. We use Wertheim theory for associating liquids in a system of spherical interacting molecules with single association sites. Our calculations show that classical nucleation theory largely underestimates the height of the nucleation barrier in this kind of system, but most of that er...

The nucleation, growth, and morphology of gold (Au) clusters on an irreducible oxide (SiO2), highly reduced TiOx (x 1), and less reduced TiOx (x 2) were investigated by scanning tunneling microscopy (STM) with the goal of understanding the relationship between the nucleation, growth, and morphology of Au clusters and the reducibility of the oxide support. Au clusters show preferential nucleatio...

Fretting nucleation models and three-dimensional finite element analyses are used to compute the fretting fatigue life for metallic components. The models predict crack nucleation cycles and location(s). Discrete crack growth simulations provide stress intensity factor histories, with multiple, non-planar, three-dimensional cracks possible. The histories are input into crack growth rate model(s...

[1] Using two continuum models of rate-and-state faults, one with a weaker patch and the other with rheological transition from steady state velocity-weakening to velocity-strengthening friction, we simulate several scenarios of spontaneous earthquake nucleation plausible for natural faults, investigate their response to static shear stress steps, and infer the corresponding aftershock rates. O...

[1] We compare 2-D, quasi-static earthquake nucleation on rate-and-state faults under both ‘‘aging’’ and ‘‘slip’’ versions of the state evolution law. For both versions mature nucleation zones exhibit 2 primary regimes of growth: Well above and slightly above steady state, corresponding respectively to larger and smaller fault weakening rates. Well above steady state, aging-law nucleation takes...

This work presents a unique approach for the modelling of the austenitisation of martensite in dual-phase steels within the phase-field method. Driving forces for nucleation and growth are derived from thermodynamic databases. Routines for nucleation are based on a discretisation of the classical nucleation theory. Validation is given via dilatometric experiments.

Significance The appearance of ice crystals in the atmosphere is an important component our planet’s climate. Ice usually form on solid particles suspended atmosphere, where a water droplet can either condense particle and then freeze, or grow directly without first condensing. However, understanding why some types are especially effective poor. Here, we use microscopy to identify sites forms a...

[1] A clear understanding of the nucleation mechanisms is important to understand the lifecycle of atmospheric particles and to provide reliable predictions of climate change associated with aerosols. On the basis of the classical ternary homogeneous nucleation (THN) theory developed in recent years, the presence of ppt level NH3 concentration significantly enhances nucleation rates. Here we co...