News

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…

A collaboration involving Bartomeu Monserrat and Chris Pickard was featured on both the University website and the Department website.

Congratulations to Chuck Witt, who began recently as a Schmidt Science Fellow and as a Junior Research Fellow at Christ's College, Cambridge!The Schmidt award is intended to catalyze new research directions and collaborations. Chuck, along with Professors Chris Pickard, James Elliot (Materials Science and Metallurgy), and Gábor Csányi (Engineering)…

Hydrogen, consisting of one proton and one electron, is both the simplest and the most abundant element in the Universe. The idea that dense hydrogen could be metallic - in line with the ambient-pressure behaviour of other Group I alkali metals in the Periodic Table, like lithium and sodium - is generally credited to a landmark 1935 paper by Eugene…

In the week of 24-28 August 2020, the Department of Materials Science and Metallurgy held a Joint Online Workshop with the Advanced Institute for Materials Research at Tohoku University in Japan.The Department is home to a Joint Research Center, inaugurated in May 2012 in partnership with Tohoku University. Now in its eighth year, a Workshop was pl…

Researchers discover new elemental phosphorus structures by using 'fragments' of phosphorus as building blocks.Many complex materials in nature are made up of well-defined structural building blocks. Researchers from the UK and Italy have now used computer algorithms (see previous Highlights here and here) to disassemble a crystalline form of eleme…

The CASTEP developers announce a new cost-free worldwide source code license to CASTEP and NMR CASTEP for academic use.CASTEP is a leading code for the first-principles calculation of material properties. It is a parallel FORTRAN-based implementation of planewave pseudopotential density functional theory, and is widely used to compute energies, vib…

The Materials Theory Group welcomes its newest research associate, Dr Chuck Witt.The light Group-1 metals Li, Na and K are nearly-free electron (NFE) metals. Under compression however, these metals do not become more free-electron like – rather, they undergo unusual and complex structural phase transitions. This behaviour can be studied using dynam…