Local structure of crystalline and amorphous materials using reverse Monte Carlo methods
Neutron News Taylor & Francis 27:3 (2016) 17-21
Emergence of long-range order in BaTiO3 from local symmetry-breaking distortions.
Physical Review Letters American Physical Society 116:20 (2016) 207602
Abstract:
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and rhombohedral-like across its known ferroelectric and paraelectric phases. We construct a simple Monte Carlo (MC) model which captures our main experimental findings and demonstrate how the rich crystallographic phase diagram of BaTiO3 emerges from correlations of local symmetry-breaking distortions alone. Our results strongly support the order-disorder picture for these phase transitions, but can also be reconciled with the soft-mode theory of BaTiO3 that is supported by some spectroscopic techniques.Long‐Range Electrostatics‐Induced Two‐Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site
Angewandte Chemie International Edition Wiley 55:16 (2016) 4924-4927
Melt-Quenched Glasses of Metal–Organic Frameworks
Journal of the American Chemical Society American Chemical Society (ACS) 138:10 (2016) 3484-3492
A comparison of the amorphization of zeolitic imidazolate frameworks (ZIFs) and aluminosilicate zeolites by ball-milling
Dalton Transactions Royal Society of Chemistry (RSC) 45:10 (2016) 4258-4268