Related papers: Cluster Fragments in Amorphous Phosphorus and thei…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
We report a study of the structural phase transitions induced by pressure in bulk black phosphorus by using both synchrotron x-ray diffraction for pressures up to 12.2 GPa and Raman spectroscopy up to 18.2 GPa. Very recently black…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Amorphous polymers are considered promising materials for separations due to their excellent transport properties and low fabrication costs. The separation performance of a membrane material is characterized by its permeability (overall…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Amorphous materials driven away from equilibrium display a diverse repertoire of complex, history-dependent behaviors. One striking feature is a failure to return to equilibrium after an abrupt change in otherwise static external…
In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…
We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phosphorene is extraordinarily bendable, enabling the accommodation…
Black phosphorus (BP), an emerging two-dimensional (2D) material with intriguing optical properties, forms a promising building block in optics and photonics devices. In this work, we propose a simple structure composed of BP sandwiched by…
Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
Hard spheres are ubiquitous in condensed matter: they have been used as models for liquids, crystals, colloidal systems, granular systems, and powders. Packings of hard spheres are of even wider interest, as they are related to important…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
Manganese monophosphide (MnP) shows complicated magnetic states varying with both temperature and pressure. We calculate the magnetic and electronic structures of MnP at different pressures using first-principles methods and obtain spiral…
The major chemical feature of an element is the number of electrons available for forming chemical bonds. A doctrine rooted in the atomic shell model states that the atoms will maintain a complete inner shell while interacting with other…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…