"A new model for computer simulation of solids, composed of bonded particles, is proposed. Vectors rigidly connected with particles are used for description of deformation of a single bond. The expression for potential energy of the bond and corresponding expressions for forces and moments are proposed. Formulas, connecting parameters of the model with longitudinal, shear, bending and torsional stiffnesses of the bond, are derived. It is shown that the model allows to describe any values of the bond stiffnesses exactly. Two different calibration procedures depending on bond length/thickness ratio are proposed. It is shown that parameters of model can be chosen so that under small deformations the bond is equivalent to either Bernoulli-Euler or Timoshenko rod or short cylinder connecting particles. Simple expressions, connecting parameters of V-model with geometrical and mechanical characteristics of the bond, are derived. Computer simulation of dynamical buckling of the straight discrete rod and discrete half-spherical shell is carried out."

"We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX and electronegativity-based hardness model that we have augmented with bond-valence model and graph theory. These extensions enable correct description of the hardness of layered, molecular and low-symmetry crystal structures. Applying this method to C and TiO2, we have (i) obtained a number of low-energy carbon structures with hardness slightly lower than diamond and (ii) proved that TiO2 in any of its possible polymorphs cannot be the hardest oxide, its hardness being below 17 GPa."

"We study, using simulated experiments inspired by thin film magnetic domain patterns, the feasibility of phase retrieval in X-ray diffractive imaging in the presence of intrinsic charge scattering given only photon-shot-noise limited diffraction data. We detail a reconstruction algorithm to recover the sample's magnetization distribution under such conditions, and compare its performance with that of Fourier transform holography. Concerning the design of future experiments, we also chart out the reconstruction limits of diffractive imaging when photon- shot-noise and the intensity of charge scattering noise are independently varied. This work is directly relevant to the time-resolved imaging of magnetic dynamics using coherent and ultrafast radiation from X-ray free electron lasers and also to broader classes of diffractive imaging experiments which suffer noisy data, missing data or both."

"We present designs of 2D isotropic, disordered photonic materials of arbitrary size with complete band gaps blocking all directions and polarizations. The designs with the largest gaps are obtained by a constrained optimization method that starts from a hyperuniform disordered point pattern, an array of points whose number variance within a spherical sampling window grows more slowly than the volume. We argue that hyperuniformity, combined with uniform local topology and short-range geometric order, can explain how complete photonic band gaps are possible without long-range translational order. We note the ramifications for electronic and phononic band gaps in disordered materials."

"We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been widely studied, we find that there is a large number of additional steady-state patterns which exhibit stable defects. The defect density can be so high that the pattern is completely disordered, and that the distinction between lamellar and rod patterns is blurred. As a consequence, the transition from lamellae to rods is not sharp, but extends over a finite range of compositions and exhibits strong hysteresis. Our findings are in good agreement with experiments."

"Research into properties of heterogeneous artificial materials, consisting of arrangements of rigid scatterers embedded in a medium with different elastic properties, has been intense throughout last two decades. The capability to prevent the transmission of waves in predetermined bands of frequencies -called bandgaps- becomes one of the most interesting properties of these systems, and leads to the possibility of designing devices to control wave propagation. The underlying physical mechanism is destructive Bragg interference. Here we show a technique that enables the creation of a wide bandgap in these materials, based on fractal geometries. We have focused our work in the acoustic case where these materials are called Phononic/Sonic Crystals (SC) but, the technique could be applied any types of crystals and wave types in ranges of frequencies where the physics of the process is linear."