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

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

2005-01-11

arxiv.org/abs/cond-mat/0501271v1

Phys. Rev. B 72 014105 (2005)

Physics

Condensed Matter

Materials Science

11 pages, 2 figures

Scientific paper

10.1103/PhysRevB.72.014105

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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