相关论文: Development of physics-based compositional paramet…
A new definition of a dipole glass parameter for ferro-antiferroelectric solid mixtures is suggested. It is constructed on the nearest neighbours pair correlation functions for interacting dipole momenta. The behaviour of the dipole glass…
The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for…
The glasses in the system (100-x)TeO2-xCaCu3Ti4O12, (x=0.25 to 3 mol %) were fabricated. The color varied from olive green to brown as the CaCu3Ti4O12 (CCTO) content increased in TeO2 matrix. The X-ray powder diffraction and differential…
The damping coefficients for the alkali atoms are determined very accurately by taking into account the optical properties of the atoms and three distinct types of trapping materials such as Au (metal), Si (semi-conductor) and vitreous SiO2…
We first summarize the classical arguments that the vast majority of glass-forming liquids require more than one "order" parameter for their description. Critiques against this conventional wisdom are then presented, and it is argued that…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
It is possible to formulate the thermodynamics of a glass forming system in terms of the properties of inherent structures, which correspond to the minima of the potential energy and build up the potential energy landscape in the…
We discuss the magnetic properties of a Sm$_{2}$Mo$_{2}$O$_{7}$ single crystal as investigated by means of different experimental techniques. In the literature, a conventional itinerant ferromagnetic state is reported for the Mo$^{4+}$…
We present a recursive procedure to calculate the parameters of the recently introduced multicanonical ensemble and explore the approach for spin glasses. Temperature dependence of the energy, the entropy and other physical quantities are…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore. Here, we tackle this challenge by finding optimal compositions for target…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Amorphous solids lack long-range order. Therefore identifying structural defects -- akin to dislocations in crystalline solids -- that carry plastic flow in these systems remains a daunting challenge. By comparing many different structural…
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…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
We investigate the evolution of particle ensembles in open chaotic hydrodynamical flows. Active processes of the type A+B --> 2B and A+B --> 2C are considered in the limit of weak diffusion. As an illustrative advection dynamics we consider…
Commercially available low-cost particulate matter (PM) sensors provide output as total or size-specific particle counts and mass concentrations. These quantities are not measured directly but are estimated by the original equipment…
The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
It is proposed in this study to observe the influence of P2O5 on the formation of the apatite-like layer in a bioactive glass via a complete PIXE characterization. A glass in the SiO2-CaO-P2O5 ternary system was elaborated by sol-gel…
The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…