Related papers: Development of physics-based compositional paramet…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
The energies of the alkali exchange reactions are computed from density functional calculations for a series of alkali silicate minerals. First-principles calculations are compared against (1) experiment; (2) thermodynamic models; (3)…
If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the Conformational Equilibrium Distribution (CED) of the model…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…
The twice-activation method for analysis of experimental viscosity-temperature data reveals a set of interconnected parameters describing the state of the flowing glass-forming liquid in terms of convergation point which describes an…
Calcium aluminate cement (CAC), calcium carbonate (CaCO$_3$), calcium hydroxide [Ca(OH)$_2$] and calcium oxide (CaO) were investigated in alumina-based macroporous compositions for $\textit{in situ}$ formation of hibonite (also known as…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Recent studies point out far-reaching connections between the topological characteristics of structural glasses and their material properties, paralleling results in quantum physics that highlight the relevance of the nature of the…
The upcoming flexible ultra-thin glass for foldable displays has attracted widespread attention as an alternative to rigid electronic smartphones. However, the detailed compositional effect of the chemical strengthening of the glass is not…
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic moduli according to the glass composition before synthesis…
Glasses are traditionally characterized by their rugged landscape of disordered low-energy states and their slow relaxation towards thermodynamic equilibrium. Far from equilibrium, dynamical forms of glassy behavior with anomalous algebraic…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…
Three liquid crystalline equimolar mixtures are formulated, each containing the MHPOBC compound and the homolog from the 3FmHPhF6 series with m = 4, 5, and 6. The properties of the mixtures are investigated by differential scanning…
The multidimensional topography of the collective potential energy function of a so-called strong glass former (silica) is analyzed by means of classical molecular dynamics calculations. Features qualitatively similar to those of fragile…
The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
In this article, we explore the temperature dependence of the electrical glassy dynamics in insulating amorphous indium oxide (a-InOx) and granular Al films. We use non-isothermal gate voltage protocols, which can reveal changes in the…