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

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.

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 Creators:
Zahn, D.1, Author              
Grin, Y.2, Author              
Leoni, S.1, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 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.

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Language(s): eng - English
 Dates: 2005-08-16
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 239905
DOI: 10.1103/PhysRevB.72.064110
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Title: Physical Review B
  Other : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 72 Sequence Number: 064110 Start / End Page: 064110-1 - 064110-7 Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008