Related papers: Structural transitions in dense disordered silicon…
Electronic properties of silicon-based clathrates can be tuned by boron incorporation into the silicon cage network. Sodium borosilicides clathrate outstands with uncommon stoichiometry and expected metallic properties, in contrast to other…
Metallic glass is a frozen liquid with structural disorder that retains degenerate free energy without spontaneous symmetry breaking to become a solid. For over half a century, this puzzling structure has raised fundamental questions about…
Non-linear absorption phenomena induced by controlled irradiation with a femtosecond laser beam can be used to tailor materials properties within the bulk of substrates. One of the most successful applications of this technique is the…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
Apart from not having crystallized, supercooled liquids can be considered as being properly equilibrated and thus can be described by a few thermodynamic control variables. In contrast, glasses and other amorphous solids can be arbitrarily…
We employ classical molecular dynamics simulations to investigate the molecular-level structure of water during the isothermal compression of hexagonal ice (I$h$) and low-density amorphous (LDA) ice at low temperatures. In both cases, the…
Materials featuring anomalous suppression of density fluctuations over large length scales are emerging systems known as disordered hyperuniform. The underlying hidden order renders them appealing for several applications, such as light…
It has been suggested that high-density amorphous (HDA) ice is a structurally arrested form of high-density liquid (HDL) water, while low-density amorphous (LDA) ice is a structurally arrested form of low-density liquid (LDL) water. Recent…
A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…
Liquid-liquid phase transitions have been found experimentally or by computer simulations in many compounds such as water, hydrogen, sulfur, phosphorus, carbon, silica, and silicon. Limited valence model implemented via event-driven…
Solid rigidity and liquid-scale mobility are thought incompatible in elemental substances. One cannot have an elemental solid that is long-range positionally ordered wherein the atoms flow like in a liquid simultaneously. The only exception…
We study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…
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…
The aim of this paper is two-fold. First, via a phenomenological consideration I show that, equally with the conventional phases (body-centred cubic, hexagonal planar and lamellar), such non-conventional phases as simple cubic,…
Disordered hyperuniform many-body systems are distinguishable states of matter that lie between a crystal and liquid: they are like perfect crystals in the way they suppress large-scale density fluctuations and yet are like liquids or…
This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a…
Current deep neural networks are highly overparameterized (up to billions of connection weights) and nonlinear. Yet they can fit data almost perfectly through variants of gradient descent algorithms and achieve unexpected levels of…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…