Nanodomain fragmentation and local rearrangements in CdSe under pressure

Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, 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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Abstract

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:	25 Oct 2022 08:02
URI:	https://orca.cardiff.ac.uk/id/eprint/51186

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