thesis

Atomic Control : a crystallography simulator

Abstract

Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2005.Includes bibliographical references (p. 51).AtomicControl is a software package designed to aid in the teaching of crystallography and x-ray diffraction concepts to materials science students. It has the capability to create an arbitrary crystal structure based on the user's specification of a space group and atomic coordinates. It also can generate a simulated powder diffractogram based on the user's generated crystal. The program is fully interactive and allows the user to view the effects of changes to lattice and atoms in a 3D visualization of the crystal. AtomicControl's x-ray diffraction patterns have been shown to match well with experimental data, proving the validity of the algorithm. AtomicControl is available online.by Edward S. Barnard.S.B

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