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

D. R. Trinkle·D. M. Hatch·H. T. Stokes·R. G. Hennig·R. C. Albers
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Abstract

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.

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D. R. Trinkle, D. M. Hatch, H. T. Stokes, R. G. Hennig, R. C. Albers. 2005-01-11. Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega. https://doi.org/10.1103/physrevb.72.014105

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