Highlights

Successful Gordon Research Conference on Materials at High Pressure

27 September 2024

The Materials Theory Group was well represented at the Gordon Research at High Pressure Conference in Holderness, New Hampshire, from 14-19 July. This year, the conference was chaired by our group leader, Prof. Chris Pickard . The program covered a wide range of topics, this year focusing on Exploring Matter Beyond...

Predicting a potentially synthesisable ambient-pressure high-Tc superconducting hydride

10 May 2024

Superconductors are a class of materials which show zero resistance and the expulsion of magnetic fields below a critical temperature, T c . These materials have a wide range of applications, including fusion reactors where efficient power transmission and high magnetic fields are required. Since Kamerlingh Onnes’...

Arrows connect a picture of an atom, an artificial neural network, a crystal structure and a pressure-temperature phase diagram. The phase diagram contains liquid, cubic and hexagonal regions as determined by calculations in agreement experimental points.

Fast and easy exploration of crystal properties using machine-learned Ephemeral Data-derived Potentials

12 January 2024

Machine learning is quickly gaining prominence in the field of computational materials science. In the Materials Theory Group, we develop so-called ‘machine learned interatomic potentials’ (MLIPs), which can describe the interactions between atoms in both solids and liquids. MLIPs are trained on vast quantities of data...

Several points representing lutetium, nitrogen and hydrogen compounds. One of which has photorealistic renderings at a range of pressures from 0 to 800kbar. Increasing the pressure changes the colour from blue to pink.

Structure and colour in nitrogen-doped lutetium hydride

19 December 2023

Superconducting materials have a wide range of applications - from efficient power transmission to the advanced electromagnetics used in MRI machines - due to their loss-free conductivity. Current practical superconductors only exhibit these remarkable properties at temperatures below the so-called critical temperature T c...

Quantum-induced hydrogen hopping in high-temperature superconducting lanthanum polyhydride

14 April 2023

Figure caption : Quantum effects are essential for hydrogen to dynamically explore different configurations. On the left, we see how the hydrogen atoms cover much larger distances at all temperatures when quantum effects are taken into account. On the right, we see that this reflects itself in a much larger spread of...

Flat water and ice

26 September 2022

Figure Caption : Pentagonal ice – a two-dimensional form of ice predicted to form when water is squeezed between graphene sheets. Water can be found trapped in nanoscale cavities, for example in biological membranes, or in minerals. This nanoconfined water behaves very differently to the water we use in everyday life, but...

Congratulations Ben Shires!

2 August 2022

Ben completed his PhD viva last week, covering his work on SHEAP , and he will soon be Dr Shires. Congratulations! shires.jpg

Quicker Crystals

14 July 2022

First-principles structure prediction has enabled the computational discovery of materials with extreme, or exotic properties. For example, the dense hydrides, which following computational searches have been found to exhibit high-T c superconductivity. However, the quantum mechanical calculations that are performed are...

New carbonates uncovered

7 January 2022

A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given set of atomic building blocks. This corresponds to finding the deepest regions of an energy...