The Debye Method is Used to Create 3D Structure Models of Electroactively Transformed Microcrystalline Cellulose

In this paper, we carried out the XRD results and 3D structural models of short-range order of amorphous cellulose obtained by ball milling of microcrystalline cellulose. The amorphous cellulose has the well-reproducible effect of influence of ozone treatment on its proton conductivity, which allows to use this material as a gas sensor. Calculation of the quantitative characteristics of the short-range order (radii of coordination spheres and their dispersions, coordination numbers) of amorphous cellulose was carried out from distribution pair functions curve by using the Finback-Warren method. The space atoms configurations was carried out by Debye method. After that, the models were distorted by converting into packages disoriented relative to each other layers. The X-Ray diffraction patterns were calculated for 3D models and compared with experimental curves.

First-Principles Study of Structural and Thermal of α-Ni4N

This paper reports a study on the structure and elastic properties of cubic α-Ni4N by performing first principles calculations within Generalized gradient approximation (GGA). The calculated lattice constant and elastic constants are in good agreement with the available experimental or theoretical value. The thermal properties including the bulk modulus, thermal expansion, Grüneisen parameter and Debye temperature have also been calculated within the quasi-harmonic Debye method.