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.
Publications
Hobday CL
(2018)
Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks.
in Journal of the American Chemical Society
Hobday C
(2018)
Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling
in Nature Communications
Hobday C
(2016)
A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks
in Angewandte Chemie
Hermann A
(2016)
High-pressure phase transitions in rubidium and caesium hydroxides.
in Physical chemistry chemical physics : PCCP
Hermann A
(2014)
Lithium hydroxide, LiOH, at elevated densities.
in The Journal of chemical physics
Hermann A
(2016)
High-pressure phase of brucite stable at Earth's mantle transition zone and lower mantle conditions.
in Proceedings of the National Academy of Sciences of the United States of America
Hermann A
(2015)
Pressure-induced localisation of the hydrogen-bond network in KOH-VI.
in The Journal of chemical physics
Hepburn D
(2013)
First-principles study of helium, carbon, and nitrogen in austenite, dilute austenitic iron alloys, and nickel
in Physical Review B
Geng H
(2019)
Thermodynamic anomalies and three distinct liquid-liquid transitions in warm dense liquid hydrogen
in Physical Review B
Galloway G
(2013)
Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron
in Physical Review B
Donnelly LJ
(2020)
Synthesis and structures of anionic rhenium polyhydride complexes of boron-hydride ligands and their application in catalysis.
in Chemical science
Cooke P
(2020)
Raman signal from a hindered hydrogen rotor
in Physical Review B
Conway LJ
(2021)
Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices.
in Proceedings of the National Academy of Sciences of the United States of America
Connor LE
(2017)
Carbon dioxide binary crystals via the thermal decomposition of RDX at high pressure.
in Chemical science
Chen L
(2013)
Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray powder diffraction experiments.
in Journal of the American Chemical Society
Binns J
(2018)
Formation of H 2 -rich iodine-hydrogen compounds at high pressure
in Physical Review B
Binns J
(2021)
Superionicity, disorder, and bandgap closure in dense hydrogen chloride.
in Science advances
Benjamin H
(2020)
Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.
in Physical chemistry chemical physics : PCCP
Azadi S
(2017)
The role of van der Waals and exchange interactions in high-pressure solid hydrogen.
in Physical chemistry chemical physics : PCCP
Ackland GJ
(2017)
Quantum and isotope effects in lithium metal.
in Science (New York, N.Y.)
Ackland GJ
(2015)
MATERIALS SCIENCE. Bearing down on hydrogen.
in Science (New York, N.Y.)
Ackland G
(2021)
Two-state model for critical points and the negative slope of the melting curve
in Physical Review B
Ackland G
(2020)
Structures of solid hydrogen at 300 K
in Physical Review B
Ackland G
(2022)
The High-Pressure Search for Metallic Hydrogen
in Inference: International Review of Science
Ackland G
(2014)
Efficacious calculation of Raman spectra in high pressure hydrogen
in High Pressure Research
Ackland G
(2015)
Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen
in Cogent Physics
Description | Under high pressure, hydrogen adopts very complicated crystal structures. The electronic behaviour goes from being molecular to more atomic, with new crystal phases being observed. We predict that at very high pressures hydrogen will be a metal, even at low temperatures. More practically, we were able to apply the same techniques to look at steels subject to irradiation damage, and introduce new design criteria to make steel more resistant to radiation, which in turn allows power stations with far longer lifetimes to be built. We also carried out calculations to help desing a machinable titanium alloy. This grant allowed us to understand why this happens by providing computer time for the necessary quantum mechanical calculations. |
Exploitation Route | Development of new alloys for nuclear and aerospace usage, in particular titanium alloy and steel. Analysis of Raman spectra of metals, and extraction of Raman data from molecular dynamics. |
Sectors | Aerospace Defence and Marine Energy Transport |
URL | http://www.ph.ed.ac.uk/~gja |
Description | Design of nuclear steels: Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron and First-principles study of helium, carbon, and nitrogen in austenite, dilute austenitic iron alloys, and nickel gives an improved understanding of how the helium produce in reactor cores causes embrittlement in nuclear steels, particularly in the first wall. The results of the studies on hydrogen have provided new insights into how to interpret the Raman Spectra of high pressure materials, in particular signal from quantum excitations that are neither localised on a single molecule nor delocalised across the whole system. Metallic hydrogen has been proposed as a material for rocket fuel and for high temperature superconduction in the power distribution network. Our work shows such ideas are ridiculous. |
First Year Of Impact | 2015 |
Sector | Energy |
Impact Types | Societal |
Title | Amino acids as highly efficient modulators for single crystals of Zirconium and Hafnium metal-organic frameworks. |
Description | The data comprise experimental synthesis and characterisation of a number of Zr and Hf metal-organic frameworks, specifically using different amino acids as crystallisation promoters. Properties such as stability and porosity are reported. This record also contains links to additional data held in the Cambridge Crystallographic Data Centre. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Description | HPstar |
Organisation | Beijing High Pressure Science Research Center |
Country | China |
Sector | Public |
PI Contribution | Theory work done with collaborators at HPstar Shanghai. High pressure Raman and X-ray studies |
Collaborator Contribution | Experimental work done by collaborators at HPstar Shanghai. High pressure Raman and X-ray studies |
Impact | Papers on high pressure materials, as designated in researchfish submission with HPstar co-authors |
Start Year | 2013 |
Description | State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiantong University, Xi'an, Shanxi 710049, China |
Organisation | Xi'an Jiaotong University |
Country | China |
Sector | Academic/University |
PI Contribution | Research visits, interatomic potential development, computing time |
Collaborator Contribution | Research visits, interatomic potential development |
Impact | Papers co authors with Hu Zong. See researchfish. |
Start Year | 2018 |
Title | MOLDY |
Description | MOLDY is a parallelised OpenMP short-ranged molecular dynamics program, first written at Harwell Laboratory in the 1980s. The program is rewritten in a modular fashion to allow for easy user modification, in particular the implementation of new interatomic potentials. Using Link Cells and Neighbour Lists, the code fully exploits the short range of the potentials, and the slow diffusion expected for solid systems. The code allows for a wide variety of boundary conditions, including constant pressure, temperature and strain rate. It also incorporates molecular statics via the conjugate gradients minimisation of the enthalpy. The code will enable simulation of millions of atoms using short range potentials. Currently modules for Embedded Atom, Finnis-Sinclair, Lennard Jones and Morse potentials exist. In addition, the "magnetic" potential formalism of Ackland and Wallenius is available for separate compilation. Alloys containing a number of elements can be simulated, subject only to the available potentials. |
Type Of Technology | Software |
Year Produced | 2009 |
Open Source License? | Yes |
Impact | Molecular dynamics calculations by multiple groups worlwide |
URL | http://code.google.com/p/moldy/ |