Simulation of X-ray diffraction patterns using a massively parallel SIMD platform

Abstract

A code for the simulation of X-ray diffraction pattern of a powder has been implemented on a massively parallel SIMD platform developed in the frame of the PQE2000 Project. The code allows the evaluation of the diffraction pattern of atomic-scale models of both perfectly ordered and disordered structures. The code has been used to investigate the structures resulting from the non-equilibrium alloying process of an immiscible metallic couple (Ag-Cu).