Visualisation of Grain Boundary Structures in Intermetallics


Batsirai Mutasa


Group: Materials Science and Engineering

School: Virginia Tech.

The increased demands on aircraft and aerospace sysstem performance has led to the need for the development of new and improved structural materials, which will be stronger, lighter and stiffer and be able to maintain these properties at elevated temperatures and in hostile environments. For these reasons the B2 intermetallic compounds; CoAl, NiAl, and FeAl are being investigated. Their practical applicability is however hindered by brittle intergranular failure and poor cleavage structure. This hinderance is the focus of this study; which is to study a multiplicity of geometric grain boundary structures through atomistic computer simulation, in the hopes of better understanding this phenomeon.

The crystal structure of these compounds is B2. This is a body centered ordered structure, where Al occupies the body center and the transition metal, the corner site. A movie, showing in 3-D the B2 crystal structure, was generated to give a better "feel" for the structure. These structures were generated using the Embedded Atom Method. The details of the 2-D (static)
  • 3-D (static)
  • 3-D (rotating)
  • Comparison of different structures. A multimedia module was created to show students the creation of geometric grain boundary structures and the visualisation of computer simulated grain boundaries. This was accomplished in a presantation using Micromedia:Director. This module is available from either the Multimedia Lab or the Scientific Visualisation Lab