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The time evolution and spatial correlations of nonaffine displacements in deformed amorphous solids are investigated using molecular dynamics simulations. The three-dimensional model glass is represented via the binary mixture, which is…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…
Combined static and molecular dynamics first-principles calculations are used to identify a direct structural link between the metastable crystalline and amorphous phases of Ge2Sb2Te5. We find that the phase transition is driven by the…
he manifestation of intra-molecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately understood for isolated molecules and uni-molecular processes.…
Coupled transitions between distinct ordered phases are important aspects behind the rich phase complexity of correlated oxides that hinders our understanding of the underlying phenomena. For this reason, fundamental control over complex…
The pressure-induced structural transition from graphite to diamond is investigated by semi-empirical molecular dynamics simulation. The result shows that the graphite-diamond transition is a cooperative process with large fluctuation. We…
Cement hydration products were studied as influenced by the hydration conditions (hydration time in liquid phase; relative humidity, RH, in gaseous phase). The formation of calcium hydroxide (portlandite, P) and its transformation to…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…
Creep experiments on polycrystalline surfactant hexagonal columnar phases show a power law regime, followed by a drastic fluidization before reaching a final stationary flow. The scaling of the fluidization time with the shear modulus of…
Manganites are technologically important materials, used widely as solid oxide fuel cell cathodes: they have also been shown to exhibit electroresistance. Oxygen bulk diffusion and surface exchange processes are critical for catalytic…
The effect of polydispersity on the freezing transition of hard spheres is examined within a moment description. At low polydispersities a single fluid-to-crystal transition is recovered. With increasing polydispersity we find a density…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
A flux liquid can condense into a smectic crystal in a pure layered superconductors with the magnetic field oriented nearly parallel to the layers. If the smectic order is commensurate with the layering, this crystal is {\sl stable} to…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…
Quasi-continuous structural transformation from the crystalline to amorphous state takes place in graphite during ball-milling. The quantitative characteristics of a short- and a medium-range orders in carbon nanomaterials structure are…
Following recent evidence that the vortices in decaying two-dimensional turbulence can be classified into small--mobile, and large--quasi-stationary, this paper examines the evidence that the latter might be considered a `crystal' whose…
Spin-state ordering - a periodic pattern of ions with different spin-state configurations along a crystal lattice - is a rare phenomenon, and its possible interrelation with other electronic degrees of freedom remains little explored. Here…
A Double Ising Spin model for uniaxially structurally modulated materials exhibits as a special feature phase transitions between phases with equal wave numbers but different pseudo spin configurations. The character of these `internal'…
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…