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Materials Theory Group

 
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.


Read more at: An upper limit for the speed of sound

An upper limit for the speed of sound

17 November 2020

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


Read more at: New fellowships for Chuck

New fellowships for Chuck

17 November 2020

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...


Read more at: Machine learning shows how hydrogen becomes a metal inside giant planets

Machine learning shows how hydrogen becomes a metal inside giant planets

10 September 2020

By combining machine learning and quantum mechanics, researchers have carried out simulations to discover how hydrogen becomes a metal under extreme pressures.


Read more at: MSM-AIMR Joint Online Workshop 2020

MSM-AIMR Joint Online Workshop 2020

8 September 2020

In the week of 24-28 August 2020, the Department of Materials Science and Metallurgy held a Joint Online Workshop with Tohoku University in Japan.


Read more at: Hierarchically Structured Allotropes of Phosphorus from Data-Driven Exploration

Hierarchically Structured Allotropes of Phosphorus from Data-Driven Exploration

22 June 2020

Researchers discover new elemental phosphorus structures by using 'fragments' of phosphorus as building blocks.