AtomicControl : a crystallography simulator

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.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Materials Science and Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2005

Author dc:creator

• Barnard, Edward S

Advisor dc:contributor.advisor

• Samuel M. Allen.

• Materials Science and Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://pruffle.mit.edu/atomiccontrol/
• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Identifier URI

http://pruffle.mit.edu/atomiccontrol/

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/32853