High-intensity high-resolution synchrotron powder diffraction (SXPD) and differential scanning calorimetry (DSC) are used to investigate the valence-mixing transition in EuBaCo 2 O 4.999(3) sample of composition homogenized by annealing with zirconium-metal oxygen getter a sealed ampoule. The crystal structures refined between 100 400 ​K. Fine scans SXPD as well DSC reveal two continuous transi...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

The performance of any finite element (FE) structural analysis is directly related to the global number of nodes and degrees of freedom (DOF) of the discretized structure and mesh distribution attributes. It is obvious that the appropriate numerical analysis needs finer elements in the zone of interest, e.g. zone of high stress concentration and intensity, and coarser elements for farther porti...

We conduct grand canonical Monte Carlo simulations and a free-energy analysis for a simplified model of a stacked-layer porous coordination polymer to understand the gate phenomenon, which is a structural transition of a host framework induced by the adsorption of guest particles. Our calculations demonstrate that stabilization of the system due to the guest adsorption causes host deformation u...

A variety of structural transitions in nature do not involve a group-subgroup relationship. A two-dimensional example is the transition between a square lattice and a triangular lattice, which is known to occur in vortex lattices, Wigner crystals, skyrmion lattices, colloids, diblock copolymers, etc. A three-dimensional analog is the shock-induced BCC to HCP transition in iron. We develop a sys...

A low-dimensional compound [C(6)-Apy][Ni(mnt)(2)] (1, where mnt(2-) = maleonitriledithiolate, C(6)-Apy(+) = 4-amino-1-hexylpyridinium) has been designed and synthesized, which has layer arrangement of anions and cations and shows two steps of magnetic transitions. The low temperature magnetic transition has an uncommon hysteresis loop, while the crystal structure investigations disclosed no str...

The transition between 190 and 200 K in [Ni(H(2)O)(6)](NO(3))(2)·(15-crown-5)·H(2)O has been followed by determining the structure at 22 temperatures in the range 90-273 K. The structural change is a zone-boundary transition with a critical point at (½, 0, ½) in the Brillouin zone of the high-temperature phase; both phases have space-group symmetry P2(1) but the volume of the unit cell is halve...