Support for the UKCP consortium

Lead Research Organisation: University of Edinburgh
Department Name: Sch of Physics and Astronomy


Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.

The preferred mechanism for providing computational resources on HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of HECToR resources and also the support of a named PDRA. The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.

The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.

As part of this proposal, the researchers will have to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.

The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.


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Michalchuk A (2018) A Pathway to the Athermal Impact Initiation of Energetic Azides in The Journal of Physical Chemistry C

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Magdau I (2017) Charge density wave in hydrogen at high pressure in Journal of Physics: Conference Series

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Liu XD (2020) Counterintuitive effects of isotopic doping on the phase diagram of H2-HD-D2 molecular alloy. in Proceedings of the National Academy of Sciences of the United States of America

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Magdau I (2014) Dynamical effects in solid hydrogen and hydrogen-deuterium mixtures at elevated pressures. in Acta Crystallographica Section A Foundations and Advances

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Ackland G (2014) Efficacious calculation of Raman spectra in high pressure hydrogen in High Pressure Research

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Peng Y (2017) Elasticity of phase-Pi (Al3Si2O7(OH)3) - A hydrous aluminosilicate phase in Physics of the Earth and Planetary Interiors

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Waterson C (2015) First-Principles Study on Ligand Binding and Positional Disorder in Pentlandite in The Journal of Physical Chemistry C

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Tegner B (2015) High temperature oxidation resistance in titanium-niobium alloys in Journal of Alloys and Compounds

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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

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

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