Related papers: A Molecular Study of CaCO$_3$ cluster configuratio…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
Nucleation, commonly associated with discontinuous transformations between metastable and stable phases, is crucial in fields as diverse as atmospheric science and nanoscale electronics. Traditionally, it is considered a microscopic process…
CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…
We discuss the structure of the equation of motion that governs nucleation processes at first order phase transitions. From the underlying microscopic dynamics of a nucleating system, we derive by means of a non-equilibrium projection…
Understanding and control of cluster and thin film growth on solid surfaces is a subject of intensive research to develop nanomaterials with new physical properties. In this Colloquium we review basic theoretical concepts to describe…
False vacuum decay in quantum mechanical first order phase transitions is a phenomenon with wide implications in cosmology, and presents interesting theoretical challenges. In the standard approach, it is assumed that false vacuum decay…
Nucleation and growth of crystal in an oxide glass was studied in a Si B Al Zr Nd Ca Na O system. The nucleation and growth process was monitored by thermal analysis and isothermal experiments. For the Ca sample the crystallization is…
Calcium sulfate minerals are found under the form of three crystalline phases: gypsum (CaSO4.2H2O), bassanite (CaSO4.0.5H2O), and anhydrite (CaSO4). Due to its relevance in natural and industrial processes, the formation pathways of these…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…
What are the mechanisms leading to the shape relaxation of three dimensional crystallites ? Kinetic Monte Carlo simulations of fcc clusters show that the usual theories of equilibration, via atomic surface diffusion driven by curvature, are…
When a system is brought to a metastable state, nuclei of the equilibrium phase form and grow. This is the well-known nucleation and growth of first-order phase transitions. Near a critical point of a continuous phase transition, critical…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
We review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is…
Motivated by nucleation and molecular aggregation in physical, chemical and biological settings, we present an extension to a thorough analysis of the stochastic self-assembly of a fixed number of identical particles in a finite volume. We…
The formation of crystalline calcium sulfate (CaSO4*xH2O) polymorphs from aqueous solutions is assumed to occur via a single-step process following the classical nucleation paradigm. However, although recent research contradicts this…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
The premelting plays an important role in ice growth, but there is a significant gap in our knowledge between the atomistic premelting surface structure and the macroscopic growth mechanism. In this work, using large-scale molecular…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
The time-dependent kinetics of formation and evolution of nano-size atomic clusters is investigated and illustrated with the nucleation dynamics of ion-seed Ar$_n$H$^+$ particles. The rates of growth and degradation of Ar-atomic shells…