Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega

Trinkle, D. R.; Hatch, D. M.; Stokes, H. T.; Hennig, R. G.; Albers, R. C.

Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega

Authors

Description

Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented and applied to the problem of the titanium alpha to omega transformation under pressure. In this algorithm, all pathways are constructed within a few geometric limits, and efficiently sorted by their energy barriers. The geometry and symmetry details of the seven lowest energy barrier pathways are given. The lack of a single simple geometric criterion for determining the lowest energy pathway shows the necessity of atomistic studies for pathway determination.
11 pages, 2 figures