Related papers: Classical nucleation theory in ordering alloys pre…
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime lack material-specific descriptions. Here we provide a…
Having discovered a dimension mistake in two key formulas of the Classical Nucleation Theory (CNT) but wishing to remain in the style of this theory, we propose to approach nucleation on the basis of the Zeldovich unsteady rate formula,…
A new approach that is a combination of classical thermodynamics and macroscopic kinetics is offered for studying the nucleation kinetics in condensed binary solutions. The theory covers the separation of liquid and solid solutions…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…
It has been suggested that a certain class of UV-incomplete quantum field theories can avoid unitarity violation above the cut-off energy scale by forming classical configurations at a length scale much larger than the cut-off length. This…
The prevalence of heterogeneous nucleation in nature was explained qualitatively by the classical theory for heterogeneous nucleation established over more than 60 years ago, but the quantitative validity and the key conclusions of the…
Nuclear Lattice Effective Field Theory is a new many-body approach that is firmly rooted in the symmetries of QCD. In particular, it allows for truly ab initio calculations of nuclear structure and reactions. In this talk, I focus on the…
In standard nucleation theory, the nucleation process is characterized by computing $\Delta\Omega(V)$, the reversible work required to form a cluster of volume $V$ of the stable phase inside the metastable mother phase. However, other…
The task of a first principles theoretical calculation of the rate of gas to liquid nucleation has remained largely incomplete despite the existence of reliable results from unbiased simulation studies at large supersaturation. Although the…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
A modification of classical nucleation theory is carried out as applied to solid solutions under irradiation, taking into account the influence of ballistic re-solution on the nucleation kinetics of pure unary (single-component) and…
Electron Transfer (ET) reactions are modeled by the dynamics of a quantum two-level system (representing the electronic state) coupled to a thermalized bath of classical harmonic oscillators (representing the nuclei degrees of freedom).…
A Symplectic Effective Field Theory that unveils the observed emergence of symplectic symmetry in atomic nuclei is advanced. Specifically, starting from a simple extension of the harmonic-oscillator Lagrangian, an effective field theory…
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…
Following the formalism of the Classical Nucleation Theory beyond the dilute solution approximation, this paper considers a difference between the actual solute supersaturation (given by the present-to-saturated solute activity ratio) and…
By employing brute-force molecular dynamics, umbrella sampling, and seeding simulations, we investigate homogeneous nucleation during melting and freezing of hard spheres. We provide insights into these opposing phase transitions from the…
The consistent and computationally efficient stochastic statistical approach (SSA) is suggested to study kinetics of nucleation and evolution of nano-sized precipitates in alloys. An important parameter of the theory is the size of locally…