From topology to geometry

A systematic study of the charge density topologies corresponding to a number of transition metal aluminides with the B2 structure indicates that unstable crystal structures are sometimes associated with uncharacteristic topologies. This observation invites the speculation that the "distance" to a topological instability might relate to a metals phase behavior. Following this speculation, a metric is imposed on the topological theory of Bader, producing a geometrical theory, where it is now possible to assign a distance from a calculated charge density topology to a topological instability. For the cubic transition metals, these distances are shown to correlate with single crystal elastic constants, where the metals that are furthest from an instability are observed to be the stiffest. Key words: crystal structure, charge density topology, mechanical properties, brittle/ductile failure.