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Materials Theory Group

 
Read more at: Welcome to Dr Bartomeu Monserrat
Welcome to Dr Bartomeu Monserrat

Welcome to Dr Bartomeu Monserrat

10 January 2020

The Materials Theory Group welcomes new faculty member and new group member Bartomeu Monserrat.


Read more at: CASTEP: From research code to software product with Professor Chris Pickard
CASTEP: From research code to software product with Professor Chris Pickard

CASTEP: From research code to software product with Professor Chris Pickard

9 January 2020

On 22 January 2020, Chris Pickard will give a talk followed by a Q&A session on commercialising software.


Read more at: College Senior Scholarship for Ben
College Senior Scholarship for Ben

College Senior Scholarship for Ben

25 November 2019

PhD student Ben Shires has been awarded a Fitzwilliam College Senior Scholarship.


Read more at: In-browser cloud-hosted AIRSS examples available
In-browser cloud-hosted AIRSS examples available

In-browser cloud-hosted AIRSS examples available

8 August 2019

Materials Theory Group member and PhD student Bonan Zhu has created an interactive online environment for the ab initio random structure searching (AIRSS) code. The environment uses binder and allows a user to access and run selected examples from the AIRSS code in-browser. You can access the in-browser interface, and try...


Read more at: Helium–water compounds exhibit multiple superionic states
Helium–water compounds exhibit multiple superionic states

Helium–water compounds exhibit multiple superionic states

26 July 2019

Superionic materials are simultaneously liquids and solids. In a multicomponent compound, the different constituents could melt independently, at different temperatures. In a collaboration between the University of Cambridge and Nanjing University, a computational study has discovered that helium-water compounds under...


Read more at: Research Assistant/Associate (Fixed Term) - Exploiting XFEL for High Energy Density and Materials Science

Research Assistant/Associate (Fixed Term) - Exploiting XFEL for High Energy Density and Materials Science

26 July 2019

Research Assistant/Associate (Fixed Term) - Exploiting XFEL for High Energy Density and Materials Science Department/Location: Department of Materials Science and Metallurgy, West Cambridge Site Salary: £26,243-£30,395 or £32,236-£39,609 Reference: LJ20045 Closing date: 31 August 2019 Applications are invited for a...


Read more at: Introducing GOSH: the geometry optimisation of structures from hyperspace
Introducing GOSH: the geometry optimisation of structures from hyperspace

Introducing GOSH: the geometry optimisation of structures from hyperspace

7 February 2019

Techniques which predict crystal structure are a mainstay of modern materials science. A key ingredient in these techniques is the optimisation of candidate structures, which then reveal local energy minima. Optimisations are typically carried out in ordinary 2-dimensional space (for 'flat' materials like graphene), or in...


Read more at: Bonan was awarded the best poster prize at the MMM Hub Conference 2018

Bonan was awarded the best poster prize at the MMM Hub Conference 2018

12 September 2018

The MMM Hub is a national high performance computing hub for materials and molecular modeling. Bonan attended its annual conference ( link ) 5th-7th Sept 2018 and presented his poster " Interfaces in vertically aligned nanocomposites for enhanced ionic conduction - A computational study" . He was awarded the best poster...


Read more at: Iron and helium get friendly under pressure
Iron and helium get friendly under pressure

Iron and helium get friendly under pressure

8 August 2018

Helium is the second most abundant element in the universe, but as the most noble gas it is extremely chemically inert. It strongly resists forming compounds. Iron is also highly abundant. With its excellent material properties, especially when alloyed with other elements, iron has played a central role in human...


Read more at: New release of the AIRSS package
New release of the AIRSS package

New release of the AIRSS package

3 July 2018

Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The concept was introduced in 2006 and its philosophy more extensively discussed in 2011 . AIRSS has been used in a number of landmark studies in structure prediction, from the structure of...