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Here we show that a new class of glasses composed of heavy metal oxides involving transition metals (V$_\text {2}$O$_\text{}$5-TeO$_\text{2}$), can surprisingly be designed from very basic tools using topology and rigidity of their…
The yielding transition, structural relaxation, and mechanical properties of metallic glasses subjected to repeated loading are examined using molecular dynamics simulations. We consider a poorly-annealed Cu-Zr amorphous alloy periodically…
This paper presents results for systems formed in a solid glassy state after nanocrystallization process above the glass temperature. We analyze electric conductivity and relaxation processes after such treatment under high temperature (HT)…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
While La0.7Ba0.3MnO3 is a ferromagnetic metal (TC = 340 K) with longrange ordering, Nd0.7Ba0.3MnO3 shows a transition around 150 K with a small increase in magnetization, but remains an insulator at all temperatures. Gd0.7Ba0.3MnO3 is…
The effect of substituting iron and zinc for cobalt in CaBaCo$_4$O$_7$ has been investigated using neutron diffraction and x-ray absorption spectroscopy. The orthorhombic distortion present in the parent compound CaBaCo$_4$O$_7$ decreases…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled and high-temperature regimes remains a…
In this paper we report the structural and property (magnetic and electrical transport) measurements of nanocrystals of half-doped $\mathrm{La_{0.5}Ca_{0.5}MnO_3}$(LCMO) synthesized by chemical route, having particle size down to an average…
We have successfully synthesized four Mo$_3$O$_8$-type cluster Mott insulators (CMI) by intercalating lithium into nonmagnetic precursors to regulate the Mo$_3$ cluster valence. The resulting materials are Li$_{1+x}$$R$Mo$_3$O$_8$ ($R$ =…
In order to study the magnetic and crystal structures in the Nd{1-x}Sr{x}MnO{3} system, we have peformed neutron diffraction measurements on melt-grown polycrystalline samples with 0.49 < x < 0.75. As a function of hole concentration x, the…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
The glass transition temperature (Tg) is the temperature, after which the supercooled liquid undergoes a dynamical arrest. Usually, the glass network modifiers (e.g., Na2O) affect the behavior of Tg. However, in aluminosilicate glasses, the…
Deposition of water on aerosol particles contributes to ice cloud formation in the atmosphere with implications for the water cycle and climate on Earth. The heterogeneous ice nucleation process is influenced by physico-chemical properties…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
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 crystallographic and magnetic properties of the cleavable 4d3 transition metal compound a-MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using…
Glasses have liquid-like structure, but exhibit solid-like properties. A central question concerns the relation between the structure and mechanical properties of glasses, but structural changes remain difficult to resolve. We use a novel…