Related papers: Silicon liquid structure and crystal nucleation fr…

Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…

Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…

Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…

Crystallization has long been the subject of research as one of the basic ways in which solid materials are constructed. In particular, the nucleation stage has not been isolated, thus has been predicted through many calculations and…

Analysis of lithiation and delithiation kinetics in pulse-laser-deposited crystalline thin-film silicon (Si) electrodes is presented. Data from open-circuit relaxation experiments are used in conjunction with a model based on Tafel kinetics…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

We report on the results of theoretical simulations of the electron channeling in a bent silicon crystal. The dynamics of ultra-relativistic electrons in the crystal is computed using the newly developed part [1] of the MBN Explorer package…

This chapter begins with pure aluminium and a discussion of the form of the crystal structure and different unit cells that can be used to describe the crystal structure. Measurements of the face-centred cubic lattice parameter and thermal…

Nucleation and growth (N&G) - the emergence of a new phase within an initially homogeneous one - is one of the most important physical phenomena by which gas-liquid, liquid-liquid and solid-liquid phase separation takes place. Accordingly,…

We investigate the early part of the crystal nucleation process in the hard sphere fluid using data produced by computer simulation. We find that hexagonal order manifests continuously in the overcompressed liquid, beginning approximately…

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…

The self-organization of clusters of particles is a fundamental phenomenon across various physical systems, including hydrodynamic and colloidal systems. One example is that of dense spherical particles submerged in a fluid and subjected to…

The particle motion associated to the {\alpha}-relaxation in supercooled liquids is still challenging scientists due to its difficulty to be probed experimentally. By combining synchrotron techniques, we found the existence of microscopic…

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…

Using Brownian dynamics computer simulations we show that a two-dimensional suspension of self-propelled ("active") colloidal particles crystallizes at sufficiently high densities. Compared to the equilibrium freezing of passive particles…

Nucleus-nucleus optical potentials are constructed from an energy density functional approach first outlined by Brueckner et al. The interaction term of the energy density functional comes from the complex nucleon self-energy computed in…

Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion…

The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…