Support for the UKCP consortium
Lead Research Organisation:
University of Edinburgh
Department Name: Sch of Physics and Astronomy
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
Publications
Chen Q
(2020)
Composition-Gradient-Mediated Semiconductor-Metal Transition in Ternary Transition-Metal-Dichalcogenide Bilayers.
in ACS applied materials & interfaces
Zong H
(2019)
hcp ? ? phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study
in Acta Materialia
Li X
(2021)
First principles study of dense and metallic nitric sulfur hydrides.
in Communications chemistry
Underwood T
(2017)
monteswitch : A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
in Computer Physics Communications
Massani B
(2022)
Ammonia Mono Hydrate IV: An Attempted Structure Solution
in Crystals
Magdau I
(2017)
Charge density wave in hydrogen at high pressure
in Journal of Physics: Conference Series
Magdau I
(2017)
Theory of high pressure hydrogen, made simple
in Journal of Physics: Conference Series
Zong H
(2020)
Understanding high pressure molecular hydrogen with a hierarchical machine-learned potential.
in Nature communications
Zong H
(2021)
Free electron to electride transition in dense liquid potassium
in Nature Physics
Zong H
(2018)
Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning
in npj Computational Materials
| Description | The most stable arrangement for atoms in lithium is fcc, not some complicated structure as previously believed. Hydrogen Raman spectra can be characterised by quantum calculations and are not simply due tooscillations. Chain melting in Potassium is a phase transformation to a new state of matter Water can be subducted into the earth in a mineral called brucite Machine learning can be used to make interatomic potentials for systems with multiple phase transformations Dynamic compression of zirconium can form crystal structures which do not exist in static compression. |
| Exploitation Route | Experimental verification of the predictions has been done by collaborators in Utah using synchrotron radiation |
| Sectors | Aerospace, Defence and Marine,Energy,Manufacturing, including Industrial Biotechology |
| URL | https://www.research.ed.ac.uk/portal/en/persons/graeme-ackland(8ef4b611-a8a7-441a-8cab-b47d30cb8dcf).html |