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
Zong H
(2018)
Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning
in npj Computational Materials
Zong H
(2021)
Free electron to electride transition in dense liquid potassium
in Nature Physics
Hobday CL
(2018)
Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.
in Nature communications
Zong H
(2020)
Understanding high pressure molecular hydrogen with a hierarchical machine-learned potential.
in Nature communications
Xian R
(2017)
Coherent ultrafast lattice-directed reaction dynamics of triiodide anion photodissociation.
in Nature chemistry
Hobday CL
(2018)
Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks.
in Journal of the American Chemical Society
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
Magdau I
(2017)
Theory of high pressure hydrogen, made simple
in Journal of Physics: Conference Series
Magdau I
(2017)
Charge density wave in hydrogen at high pressure
in Journal of Physics: Conference Series
Marshall R
(2016)
Amino acids as highly efficient modulators for single crystals of zirconium and hafnium metal-organic frameworks
in Journal of Materials Chemistry A
Wirz LN
(2016)
From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980.
in Journal of computational chemistry
Tegner B
(2015)
High temperature oxidation resistance in titanium-niobium alloys
in Journal of Alloys and Compounds
Stevens CJ
(2016)
Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation.
in Inorganic chemistry
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
Husband R
(2013)
Phase transitions in europium at high pressures
in High Pressure Research
Massani B
(2022)
Ammonia Mono Hydrate IV: An Attempted Structure Solution
in Crystals
Underwood T
(2017)
monteswitch : A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
in Computer Physics Communications
Li X
(2021)
First principles study of dense and metallic nitric sulfur hydrides.
in Communications chemistry
Ackland G
(2015)
Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen
in Cogent Physics
McKellar S
(2016)
Pore Shape Modification of a Microporous Metal-Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules
in Chemistry of Materials
Donnelly LJ
(2020)
Synthesis and structures of anionic rhenium polyhydride complexes of boron-hydride ligands and their application in catalysis.
in Chemical science
Connor LE
(2017)
Carbon dioxide binary crystals via the thermal decomposition of RDX at high pressure.
in Chemical science
Magdau I
(2015)
The piezoelectronic stress transduction switch for very large-scale integration, low voltage sensor computation, and radio frequency applications
in Applied Physics Letters
Hobday CL
(2016)
A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks.
in Angewandte Chemie (International ed. in English)
Zong H
(2019)
hcp ? ? phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study
in Acta Materialia
Magdau I
(2014)
Dynamical effects in solid hydrogen and hydrogen-deuterium mixtures at elevated pressures.
in Acta Crystallographica Section A Foundations and Advances
| 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/ |