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Commercially used carbonate-based electrolytes in lithium-ion batteries are susceptible to many challenges, including flammability, volatility, and lower thermal stability. Solvated ionic liquids of LiTFSI salt (lithium…
In order to design tougher materials, it is crucial to understand the relationship between their composition and their resistance to fracture. To this end, we investigate the fracture toughness of usual sodium silicate glasses (NS) and…
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…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
In the framework of topological constraint theory, network glasses are classified as flexible, stressed--rigid, or isostatic if the number of atomic constraints is smaller, larger, or equal to the number of atomic degrees of freedom. Here,…
We report the structural and magnetic properties of a new class of cobaltates with the chemical formula (BaSr)4-xLa2xCo4O15 (x = 0, 0.5 and 1). These compounds crystallize in a hexagonal structure in which cobalt ions are distributed among…
In this work, we use molecular dynamics simulations to study the enhancement of surface over bulk diffusion (surface enhanced diffusion) in (PbO)x(SiO2)1-x glasses. This work is motivated to better understand surface diffusion in glasses…
The common notion suggests that metallic glasses (MGs) are a homogeneous solid at the macroscopic scale; however, recent experiments and simulations indicate that MGs contain nano-scale elastic heterogeneities. Despite the fundamental…
We investigate mixing effects on the glass state of binary colloidal hard-sphere-like mixtures with large size asymmetry, at a constant volume fraction phi = 0.61. The structure, dynamics and viscoelastic response as a function of mixing…
Structure factors for Cax/2AlxSi1-xO2 glasses (x=0,0.25,0.5,0.67) extended to a wave vector of magnitude Q= 40 1/A have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O,…
The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…
The glass-forming ability is an important material property for manufacturing glasses and understanding the long-standing glass transition problem. Because of the nonequilibrium nature, it is difficult to develop the theory for it. Here we…
The magnetic and chemical structure of metal/oxide interfaces were studied in cobalt/magnetite, $Fe_3O_4$, and cobalt/hematite, ${\alpha}-Fe_2O_3$, epitaxial heterostructures using the comprehensive selection of microscopic and…
Super-cooled liquids are characterized by their fragility: the slowing down of the dynamics under cooling is more sudden and the jump of specific heat at the glass transition is generally larger in fragile liquids than in strong ones.…
A comparative study of the dynamics of inherent structures at low temperatures is performed on different models of glass formers: a three dimensional Lennard-Jones binary mixture (LJBM), facilitated spin models (either symmetrically…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
The fragility, that controls the temperature-dependent viscous properties of liquids as the glass transition is approached, in various glass-forming liquids with different atomic interactions and densities is investigated by molecular…
Silicate ceramics are of considerable promise as high frequency dielectrics in emerging millimetre wave applications including high bandwidth wireless communication and sensing. In this review, we show how high quality factors and low,…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…