Related papers: Atomic layering at the liquid silicon surface: a f…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
Over the past two decades synchrotron facilities dedicated to the generation of x-rays for study of atoms, molecules and condensed matter have proliferated all over the world. As a result of the special properties of x-rays produced by…
First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
We present a computational study of the void-induced microstructure in amorphous silicon ($\it a$-Si) by generating ultra-large models of $\it a$-Si with a void-volume fraction of 0.3$\%$, as observed in small-angle x-ray scattering (SAXS)…
Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
Depletion of the liquid density near a solid surface with a weak long-range fluid-surface interaction was studied by computer simulations of the liquid-vapor coexistence of a LJ fluid confined in slitlike pores. In a wide temperature range…
Molecular dynamic simulations were performed for ice Ih with a free surface by using four water models, SPC/E, TIP4P, TIP4P/Ice and TIP4P/2005. The behavior of the basal plane, the primary prismatic plane and of the secondary prismatic…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
We investigate the flow of spherical, bulk granular particles down an inclined plane mixed with small-sized spherical lubricant particles using discrete element method simulations. Predefined cohesive interaction is implemented between…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
A basic feature of liquid drops is that they can merge upon contact to form a larger drop. In spite of its importance to various applications, drop coalescence on pre-wetted substrates has received little attention. Here, we experimentally…
In this work we study the spreading dynamics of tiny liquid droplets on solid surfaces in the case where the ends of the molecules feel different interactions with respect to the surface. We consider a simple model of dimers and short…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
In the recent years many research groups have studied slippery properties on lubricating fluid infused rough surfaces using hydrophobic substrates. These surfaces show excellent slippery behaviour for water and other liquids. Here we…
The paper presents an $ab$ $initio$ study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large $a$-Si models, obtained from classical molecular-dynamics simulations, with a realistic…