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Nanodomain fragmentation and local rearrangements in CdSe under pressure

Leoni, Stefano, Ramlau, Reiner, Meier, Katrin, Schmidt, Marcus and Schwarz, Ulrich 2008. Nanodomain fragmentation and local rearrangements in CdSe under pressure. Proceedings of the National Academy of Sciences of the United States of America 105 (50) , pp. 19612-19616. 10.1073/pnas.0805235105

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Structural transformations in extended solids result from local atomic rearrangements and phase growth mechanisms. A broad class of technologically relevant properties critically depends on local structural issues connected with domain sizes, domain boundary geometries, and defects. However, a precise understanding of structural transformation mechanisms and domain formation is still an open question. Here, we demonstrate the feasibility of very detailed mechanistic investigations in real materials as a prerequisite for intelligent property control. We address the problem of domain fragmentation in bulk CdSe under pressure, jointly by molecular dynamics simulations, high-pressure experiments, and HR-TEM imaging. We show that domain fragmentation is taking place in the high-pressure regime, where nucleation events generate both zinc blende (B3) and wurtzite (B4) structural motifs and, in turn, cause the final lamellar appearance observable by high-resolution TEM. A changed nucleation pattern and a modified B3/B4 ratio represents the system's response to modified external stress conditions.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: domains; metastable phases; molecular dynamics; polymorphism; solid–solid phase transition
Publisher: National Academy of Sciences
ISSN: 0027-8424
Last Modified: 04 Jun 2017 05:21

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