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EXAFS spectroscopy experiments have been carried out on quartz-like GaAsO4 and AlAsO4 at high pressure and room temperature. It has been shown that these materials exhibit two structural phase transitions; the first transition to a high…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
We investigate the compression of nuclear matter in relativistic hydrodynamics. Nuclear matter is described by a $\sigma-\omega$--type model for the hadron matter phase and by the MIT bag model for the quark--gluon plasma, with a first…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
We study the static and dynamic properties of liquid silica over a wide range of temperature T and density using computer simulations. The results reveal a change in the potential energy landscape as T decreases that underlies a transition…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fields that can capture the whole complexity of their…
Glasses encode the memory of any thermo-mechanical treatment applied to them. This ability is associated to the existence of a myriad of metastable amorphous states which can be probed through different experimental pathways. It is usually…
We investigate a prominent vibrational feature in amorphous silica, the so-called boson peak, by means of molecular dynamics computer simulations. The dynamic structure factor S(q,nu) in the liquid, as well as in the glass state, scales…
By confining water in nano-pores of silica glass, we can bypass the crystallization and study the pressure effect on the dynamical behavior in deeply supercooled state using neutron scattering. We observe a clear evidence of a cusp-like…
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unravelled. Crystal nucleation, the early…
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 use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible…
Certain alumino-silicates display exotic properties enabled by their framework structure made of corner-sharing tetrahedral rigid units. Using \textit{in situ} diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced…
Complex intermetallic materials known as MAX phases exhibit exceptional properties from both metals and ceramics, largely thanks to their nanolayered structure. With high-resolution scanning transmission electron microscopy supported by…
It is believed at present that the chiral transition changes from a smooth crossover to a first-order transition at low temperatures and high densities. Such regime is commonly analyzed using effective models since first principle…