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Mechanism of the pressure-induced wurtzite to rocksalt transition of CdSe

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Zahn,  D.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Y.
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Leoni,  S.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Zahn, D., Grin, Y., & Leoni, S. (2005). Mechanism of the pressure-induced wurtzite to rocksalt transition of CdSe. Physical Review B, 72: 064110, pp. 064110-1-064110-7. doi:10.1103/PhysRevB.72.064110.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-2C89-E
Abstract
The transformation of cadmium selenide from the wurtzite type (B4) structure to its high-pressure phase (rocksalt type structure, B1) is investigated by means of molecular dynamics simulations using a recently introduced transition path sampling approach. This allows a very detailed mechanistic analysis, which is not spoiled by driving the process kinetics by excessive pressure. Furthermore, our approach is free of predefining a model reaction coordinate and the “true” reaction coordinate is derived as a direct result from the simulations instead. Starting the calculation from mechanistically different transition paths, we are able to identify a single favored mechanism for the transformation. The phase transition occurs by nucleation of a slab and subsequent phase growth. The underlying mechanism is identified as a shearing of (110) layers. This layer shuffling may occur in two equivalent ways—parallel and antiparallel—which in average are observed to occur at equal probability.