Related papers: Atomistic insights into the mixed-alkali effect in…
The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular organization. Here, we investigate the salt-dependent…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
Disordered materials such as glasses, unlike crystals, lack long range atomic order and have no periodic unit cells, yielding a high dimensional configuration space with widely varying properties. The complexity not only increases…
The continuous development of synchrotron-based experimental techniques in the X-ray range provides new possibilities to probe the structure and the dynamics of bulk materials down to inter-atomic distances. However, the interaction of…
We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
X-ray Photon Correlation Spectroscopy (XPCS) enables direct access to atomic-scale dynamics in disordered materials, revealing both spontaneous and X-ray-induced relaxation processes. Here, we study two compositionally similar alloy glasses…
Shear localization in slowly-driven bulk metallic glasses (BMGs) is typically accompanied by a sharp drop in the bulk stress response as a signature of the plastic yielding transition. It is also observed that the sharpness of this…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
A precise analytical treatment for predicting the behavior of nano-sized magneto-electro-elastic (MEE) antennas and resonators under incident acoustic waves requires consideration of multiphysics surface/interface effects, including…
We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used…
The atomistic mechanisms occurring during the processes of aging and rejuvenation in glassy materials involve very small structural rearrangements that are extremely difficult to capture experimentally. Here we use in-situ X-ray diffraction…
The conductive bridge non-volatile memory technology is an emerging way to replace traditional charge based memory devices for future neural networks and configurable logic applications. An array of the memory devices that fulfills logic…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
How does nonequilibrium activity modify the approach to a glass? This is an important question, since many experiments reveal the near-glassy nature of the cell interior, remodelled by activity. However, different simulations of dense…
The mechanical properties of amorphous solids like metallic glasses can be dramatically changed by adding small concentrations (as low as 0.1\%) of foreign elements. The glass-forming-ability, the ductility, the yield stress and the elastic…
We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na$^+$ cation diffusion inside (TeO$_2$)$_{1-x}$-(Na$_2$O)$_{x}$ (x = 0.10-0.40) glasses. Experimental and modeling results…
Experimentally resolving atomic-scale structural changes of a deformed glass remains challenging owing to the disordered nature of glass structure. Here, we show that the structural anisotropy emerges as a general hallmark for different…