News

Dr. Pascal Salzbrenner completed his PhD on High-throughput Ab Initio Phase Diagram Prediction in 2025.

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 Equilibrium. Scientists from around…

Superconductors are a class of materials which show zero resistance and the expulsion of magnetic fields below a critical temperature, Tc. These materials have a wide range of applications, including fusion reactors where efficient power transmission and high magnetic fields are required.Since Kamerlingh Onnes’ discovery in 1911 of superconductivit…

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 generated using accurate quan…

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 Tc, which means that practica…

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 hydrogen positions compared to s…

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 it is very difficult to expe…

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

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-Tc superconductivity. However, the quantum mechanical calculations that are performed are costly, and limit the number …

Above: Ternary convex hulls for the Ti-C-O system (left) and the Al-C-O system (right).Titanium and aluminium are materials with significant industrial applications, and worldwide production of these metals measures in the hundreds of millions of tons each year. Paired with carbon and oxygen, titanium and aluminium are known to form oxides and carb…

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 landscape, which is defined by th…

Above: The chemistry of the elements of life, carbon, hydrogen, nitrogen and oxygen, is largely unexplored at the densities found inside large planets. First principles, quantum mechanical, searches have revealed many novel compounds. (Image credit: Lewis Conway)The outer planets in our solar system, and likely many of the exoplanets beyond it, are…

Above: schematic of the AIRSS-based framework for the discovery of new battery cathodes. In (a), the composition space potential energy surface is sampled with AIRSS, which allows the compositional phase diagram to be determined (b). Panel (c) depicts the Li-cathode pseudobinary convex hull, from which key battery metrics such as voltages, ion diff…

Above: Combining advanced atomic-resolution scanning transmission electron microscopy imaging and computational structure prediction in the form of ab initio random structure searching (AIRSS), allows for determination of the unique grain boundary phase at the Σ13(221)[11 ̅0] grain boundary.A collaboration between researchers at Cambridge and AIMR …

Earlier this year, Chris Pickard and Bartomeu Monserrat coauthored a paper which set an upper limit on the speed of sound in solids and liquids. This upper limit can be expressed purely in terms of fundamental constants. The work was carried out with Kostya Trachenko of Queen Mary University of London and Vadim Brazhkin of the Russian Academy of Sc…