Transition Paths in Reconstructive Phase Transitions

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Transitions Paths in Reconstructive Phase Transitions

Transition Paths

TranPath derives systematically transitions paths between structures whose symmetry groups are not group-subgroup related. The transformation between the two structure types involves an intermediate "hypothetical" configuration described by a common subgroup of the symmetry groups of the two end phases. Additional symmetry constraints follow from the compatibility conditions of the occupied atomic positions at both ends of the path.

If you are using this program in the preparation of a paper, please cite it in the following form:

C. Capillas, J M Perez-Mato and M I Aroyo 2007 J. Phys.: Condens. Matter 19 275203
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Z1	[ Formula units per conv. cell ]
Z2	[ Formula units per conv. cell ]
Structure 1	216 3.974 3.974 3.974 90 90 90 2 Si 1 4a 0 0 0 C 1 4c 0.25 0.25 0.25
Structure 2	225 3.684 3.684 3.684 90 90 90 2 Si 1 4a 0 0 0 C 1 4b 0.5 0.5 0.5
Maximum k-index	[ Maximum cell multiplication in the subgroup ]
Maximum strain	[ Maximum strain allowed ]
Maximum Δ	[ Maximum distance allowed ]

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