Interatomic Potential Structures in Highly lonized Scattering Systems
نویسندگان
چکیده
منابع مشابه
Influence of Tue Electronic Suellstructure on Tue Elastic Scattering of Heavyions1;(
The interatomic potential of the system I-I at intermediate and small distances is calculated from atomic DFS electron densities within a statistical model. Structures in the potential, due to the electronic shells, are investigated. Calculations of the elastic differential scattering cross section for sma1l angles and several keV impact energies show a detailed peak pattern which can be correl...
متن کاملCollective dynamics in crystalline polymorphs of ZnCl2: potential modelling and inelastic neutron scattering study
We report a phonon density of states measurement of α-ZnCl2 using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl2 using a transferable interatomic potential. The model calculations agree reasonably well with the available experimental data on the structures, specific heat, Raman frequencies and their pressure variation ...
متن کاملRole of Interatomic Potentials in Simulation of Thermal Transport in Carbon Nanotubes
Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal...
متن کاملPhonon dispersion and Raman scattering in hexagonal GaN and AlN
We present the results of roomand low-temperature measurements of second-order Raman scattering for perfect GaN and AlN crystals as well as the Raman-scattering data for strongly disordered samples. A complete group-theory analysis of phonon symmetry throughout the Brillouin zone and symmetry behavior of phonon branches, including the analysis of critical points, has been performed. The combine...
متن کاملVII.2 Mathematical Biology
(i) Finding the arrangement of atoms that gives rise to the observed scattering patterns of X-rays or electrons from a crystal. (ii) Reconstructing a 3D image from 2D projections in microscopy or X-ray tomography. (iii) Reconstructing the geometry of a molecule given probable interatomic distances (and perhaps bond angles and torsion angles). (iv) Finding the way in which a protein molecule fol...
متن کامل