Related papers: Crystal structure informed mesoscale deformation m…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
The critical temperature of layered Ising models on triangular and honeycomb lattices are calculated in simple, explicit form for arbitrary distribution of the couplings.
Results of high resolution x-ray diffraction experiments are presented for single crystals of the spin gap compound BaCuSi$_2$O$_6$ in the temperature range from 16 to 300 K. The data show clear evidence of a transition from the room…
Knowing the phase transformations in dense water ice is key to unraveling the peculiar geophysical properties of Uranus and Neptune, whose stratified interior models predict a thick ice layer beneath a convective ionic fluid layer. In the…
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a `cascade' of isostructural phase transitions can occur between states whose site occupancy…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
A micromechanical model at the microscale within a crystal plasticity self-consistent model, is used to analyse loading histories in Type 316H stainless steel, common to structural components in high-temperature power plants. The study…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Recent experiments and simulations have demonstrated that particle-covered interfaces can exist in stable non-spherical shapes as a result of the steric jamming of the interfacially trapped particles, which confers the interface with…
We present results from a set of high (512^3 effective resolution), and ultra-high (1024^3) SPH adiabatic cosmological simulations of cluster formation aimed at studying the internal structure of the intracluster medium (ICM). We derive a…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
Activation of non-basal slip is essential in improving the deformability of hexagonal crystals. However, the mechanism of non-basal slip remains largely unknown, especially for complex intermetallics such as Laves phases. In this work, the…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
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…
Recently developed single-phase concentrated solid-solution alloys (CSAs) contain multiple elemental species in high concentrations with different elements randomly arranged on a crystalline lattice. These chemically disordered materials…
We report the results of our investigations on a polycrystalline sample of Lu$_2$Ir$_3$Si$_5$ which crystallizes in the U$_2$Co$_3$Si$_5$ type structure (Ibam). These investigations comprise powder X-ray diffraction, magnetic…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
The present paper studies non-uniform plastic deformations of crystals undergoing anti-plane constrained shear. The asymptotically exact energy density of crystals containing a moderately large density of excess dislocations is found by the…