Investigation on Mg3Sb2/Mg2Si Heterogeneous Nucleation Interface Using Density Functional Theory

Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory

Homogeneous nucleation at high supersaturation and heterogeneous nucleation on microscopic wettable particles: A hybrid thermodynamic/density-functional theory.

Homogeneous nucleation at high supersaturation of vapor and heterogeneous nucleation on microscopic wettable particles are studied on the basis of Lennard-Jones model system. A hybrid classical thermodynamics and density-functional theory (DFT) approach is undertaken to treat the nucleation problems. Local-density approximation and weighted-density approximation are employed within the framewor...

Investigation of Nickle nanoclusters properties by density functional theory

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...

Classical density functional theory: an ideal tool to study heterogeneous crystal nucleation.

Density functional theory provides an ideal microscopic theory to address freezing and crystallization problems. We review the application of static density functional theory for the calculation of equilibrium phase diagrams. We also describe the dynamical extension of density functional theory for systems governed by overdamped Brownian dynamics. Applications of density functional theory to cr...

Recent Developments in Modeling Heteroepitaxy/Heterogeneous Nucleation by Dynamical Density Functional Theory

Crystallization of supersaturated liquids usually starts by epitaxial growth or by heterogeneous nucleation on foreign surfaces. Herein, we review recent advances made in modeling heteroepitaxy and heterogeneous nucleation on flat/modulated surfaces and nanoparticles within the framework of a simple dynamical density functional theory, known as the phase-field crystal model. It will be shown th...