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Browsing by Author "Sayle, D.C."

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Atomistic Models and Molecular Dynamics

Sayle, D.C.; Sayle, T.X.T. (2007-04-01)

Here we show how atomistic computer simulation can help experiment unravel the rich structuralcomplexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials withimproved, tuneable or indeed new ...
Atomistic simulation of oxide materials with catalytic properties

Măicăneanu, A. (Department of Environmental and Ordnance Systems, 2009-03-11)

When supported, thin films demonstrate remarkable structural transformations, with important implications for catalysis, sensors, electrochemistry, semiconductors or superconductors. At present, the tools available to ...
Converting Ceria Polyhedral Nanoparticles into Single-Crystal Nanospheres

Xiangdong, F.; Sayle, D.C.; Zhong, L.W.; Paras, M.S.; Santora, B.; Sutorik, A.C.; Sayle, T.X.T.; Yi, Y.; Yong, D.; Xudong, W.; Yie-Shein, Her (2008-05-27)

Ceria (CeO2) nanoparticles are one of the key abrasive materials for chemical-mechanical planarization (CMP) of advanced integrated circuits. However, CeO2 nanoparticles synthesized by all existing techniques are faceted ...
Elastic Deformation in Ceria Nanorods via a Fluorite-to-Rutile Phase Transition

Sayle, T.X.T.; Sayle, D.C. (American Chemical Society, 2010-02-28)

Atomistic simulations reveal that ceria nanorods, under uniaxial tension, can accommodate over 6% elastic deformation. Moreover, a reversible fluorite-to- rutile phase change occurs above 6% strain for a ceria nanorod ...
Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation

Sayle, T.X.T.; Ngoepe, P.E.; Sayle, D.C. (Royal Society of Chemistry, 2010-12-31)

Simulated crystallisation has been used to predict that Li2O nanoparticles comprise octahedral morphologies bounded by {111} and truncated by {100} with inverse fluorite crystal structure. We observe that by changing the ...
High-pressure crystallisation of TiO2 nanoparticles

Sayle, D.C.; Sayle, T.X.T. (American Scientific Publishers, 2007-03-31)

The full atomistic structure of a TiO2 nanocrystal, about 7 nm in diameter and comprising 16,000 atoms, has been generated using simulated melting and crystallisation, performed under high-pressure. Specifically, the ...
Nanopolycrystalline materials; A general atomistic model for simulation

Sayle, D.C.; Mangili, B.C.; Price, D.W.; Sayle, T.X.T. (Royal Society of Chemistry, 2010-03-31)

We present a general strategy for generating full atomistic models of nanopolycrystalline materials including bulk and thin film. In particular, models for oxidenanoparticles were constructed using simulated amorphisation ...
Simulating Mn02 Nanoparticles using Simulated Amorphisation and Recrystallisation

Sayle, T.X.T.; Catlow, C.R.A.; Maphanga, R.R.; Ngoepe, P.E.; Sayle, D.C. (ACS American Chemical Society, 2011-03-18)
Symmetry-Driven Spontaneous Self-Assembly of Nanoscale Ceria Building Blocks to Fractal Superoctahedra

Kuchibhatla, S.V.N.T.; Karakoti, A.S.; Sayle, D.C.; Heinrich, H.; Seal, S. (The American Chemical Society, 2009-03-31)

A combination of long-term aging studies and molecular dynamics (MD) simulations has been successfully used to explain the time-dependent hierarchical assembly of ceria nanoparticles (CNPs). When the CNPs were aged in ...

Browsing by Author "Sayle, D.C."

Browsing by Author "Sayle, D.C."

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