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Materials Theory Group

 
Read more at: Flat water and ice
Cairo Tiled Ice

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...


Read more at: Congratulations Ben Shires!

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


Read more at: Quicker Crystals
Complex silane structure

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...


Read more at: New carbonates uncovered

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.


Read more at: Postdoc in High Temperature Conventional Superconductivity

Postdoc in High Temperature Conventional Superconductivity

5 January 2022

Applications are invited for a postdoctoral research position with Professor Chris Pickard at the University of Cambridge. Recent advances in computational methods have raised the prospect of the in silico design of high temperature conventional superconductors. This project aims to build on these advances and accelerate...


Read more at: Visualising potential energy surfaces using dimensionality reduction

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...


Read more at: The elements of life under pressure

The elements of life under pressure

1 July 2021

First-principles structure prediction sheds light on high-pressure compounds formed from carbon, hydrogen, nitrogen and oxygen.


Read more at: AIRSS for battery cathode materials

AIRSS for battery cathode materials

15 June 2021

A team of researchers at Cambridge and University College London have developed a computational framework for battery cathode exploration based on ab initio random structure searching.


Read more at: Anatase-like Grain Boundary Structure in Rutile Titanium Dioxide

Anatase-like Grain Boundary Structure in Rutile Titanium Dioxide

30 April 2021

A collaboration between researchers at Cambridge and AIMR has shed light on grain boundary structures in titania.


Read more at: Physics World Breakthrough of the Year finalists for 2020

Physics World Breakthrough of the Year finalists for 2020

17 December 2020

A paper coauthored by Chris Pickard and Bartomeu Monserrat has been selected as a Top 10 finalist in Physics World's breakthroughs of the year for 2020.