ESS-ILL user meeting - topical session on atomic-scale simulations in neutron scattering

Session

Hard condensed matter

21 Jan 2021, 16:00

13. A combined computational and experimental approach to studying structure-property relationships in complex oxide ion conductors

Chloe Fuller (U. Durham)

21/01/2021, 16:00

Solid oxide ion conductors are a remarkable class of compounds with many technological applications including fuel cell electrolytes, membranes, and oxygen sensors. Knowledge of the conduction pathways in these materials is crucial for development of new conductors with improved properties. Quasi-elastic neutron scattering experiments provide a unique opportunity to observe oxygen dynamics on...

15. Lattice dynamics and thermal conductivity in complex metallic alloys with atomic simulations in neutron scattering

Pierre-Francois Lory (Automotive Cell Company, Joint Venture SAFT-PSA)

21/01/2021, 16:25

Complex metallic alloys (CMAs) are long range ordered materials, characterized by large cells, comprising several hundreds of atoms and cluster building blocks. A key property of CMAs is the low lattice thermal conductivity (1.3 W/m.K), which suggests a potential application for CMAs for thermoelectricity.
Engineering lattice thermal conductivity commonly implies controlling the heat flow...

36. Reproducing Anharmonicity in INS Measurements with DFT

Stella d’Ambrumenil (DFT)

21/01/2021, 16:50

Thermal expansion (positive or negative) is the result of phonon anharmonicity. These phonons can be probed using inelastic neutron scattering (INS). By measuring the generalized density of states (GDOS), a dynamical fingerprint of polycrystalline samples is created, which is often compared to DFT calculations. However, finite difference phonon calculations are based on the assumption of...

24. Tunable bonding in the incipient metal thermoelectric GeTe

Dr Simon Kimber (Universite Bourgogne Franche-Comte)

21/01/2021, 17:15

The group IV-VI chalcogenides have important thermoelectric applications. GeTe has emerged as a promising non-toxic candidate, especially when the high-temperature cubic phase is suppressed to room temperature. However, even the mechanism of phase transition is disputed, as is the presence of disorder. Here we apply ab-initio MD, synchrotron X-ray and dynamic neutron pair distribution function...

35. Persistent homology for magnetism

Mr Bart Olsthoorn ( NORDITA - Nordic Institute for Theoretical Physics)

21/01/2021, 17:40

Persistent homology (PH) is a relatively new method from algebraic topology that can be used to find features in discrete datasets. The PH algorithms are distributed in a number of popular Python packages, making it easy to start with data analysis. We have shown that this method is useful in Monte Carlo simulations of Heisenberg spins and can reveal the phase diagram. The barcode (a concept...