相关论文: Atomistic insights into the mixed-alkali effect in…
A very small number of biomaterials investigated for bone regeneration was reported as able to prevent the oxidative stress. In this study beads based on alginate hydrogel and mesoporous glasses (MG) containing different amounts of cerium…
The development of supercapacitors is impeded by the unclear relationships between nanoporous electrode structures and electrochemical performance, primarily due to challenges in decoupling the complex interdependencies of various…
We present the relaxation dynamics of glass-forming glycerol mixed with 1.1 nm sized polyhedral oligomeric silsesquioxane (POSS) molecules using dielectric spectroscopy (DS) and two different neutron scattering (NS) techniques. Both, the…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
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…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
The evolution of porous structure and mechanical properties of binary glasses under tensile loading were examined using molecular dynamics simulations. We consider vitreous systems obtained in the process of phase separation after a rapid…
We develop a mode coupling theory(MCT) to study the nonequilibrium glass transition behavior of a mono-disperse mixture of active-passive hard-sphere particles. The MCT equations clearly demonstrate that the glass transition is shifted to…
We report that both shear and bulk moduli, not only shear modulus, are critical parameters involved in both homogeneous and inhomogeneous flows in metallic glass. The flow activation energy (\Delta F) of various glasses when scaled with…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Residual stress engineering is very widely used in the design of new advanced lightweight materials. For metallic glasses the attention has been on structural changes and rejuvenation processes. High energy scanning X-ray diffraction strain…
Hydrogel/inorganic composites have attracted attention in many applications, such as optoelectronic devices, biosensors, catalysis, and energy storage because of their capacity to increase and regulate optical and electronic features. In…
Glasses feature a broad distribution of relaxation times and activation energies without an obvious characteristic scale. At the same time, macroscopic quantities such as Newtonian viscosity and nonlinear plastic deformation, are…
Density is one of the most commonly measured or estimated materials properties, especially for glasses and melts that are of significant interest to many fields, including metallurgy, geology, materials science and sustainable cements.…
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…
For ion transport in network glasses, it is a great challenge to predict conductivities specifically based on structural properties. To this end it is necessary to gain an understanding of the energy landscape where the thermally activated…
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
Active glasses refer to a class of driven non-equilibrium systems that share remarkably similar dynamical behavior as conventional glass-formers in equilibrium. Glass-like dynamical characteristics have been observed in various biological…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…