Bader Energy Analysis Of Grain Boundaries Enabling Structure-Property Relationships

Bader Energy Analysis Of Grain Boundaries Enabling Structure-Property Relationships (ASM S3 Contest - Malavikha Rajivmoorthy - Graduate)

Low angle CSL boundaries, studied extensively by computational metallurgists, have been found to have special properties in metals. Though their presence in metallic systems is desired, it is not that commonly found. Therefore, we pose the need for a description of grain boundary structure, based on partitioning volumes into accurate energies, to correlate with observable properties like embrittlement, cohesion, and others that depend on grain boundary characteristic energy. On studying the topology of the charge density in grain boundaries, we find that there are certain significant volumes (or deltahedra), that form the grain boundary structural unit – similar to Ashby and Spaepan’s polyhedral packing model. Here we present an analysis of such structural units and the effect of crystalline environment in the search of correlating structure and properties in metals.