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Materials Theory Group

 
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...

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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...

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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...

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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...

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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...

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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...

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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...

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An icy treasure map

An icy treasure map

27 June 2018

The phase diagram water ice is extremely complex, and has implications ranging from cloud formation to ice skating. Experimentally, 18 crystalline ice phases can be formed under various conditions, and many others have been proposed theoretically. A collaboration between the University of Cambridge and the École...

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Research Assistant/Associate (Fixed Term) - Algorithms to navigate material structure space

19 June 2018

Research Assistant/Associate (Fixed Term) - Algorithms to navigate material structure space Department/Location: Department of Materials Science and Metallurgy, West Cambridge Site Salary: £25,728-£38,833 Reference: LJ15801 Closing date: 22 July 2018 University of Cambridge, Department of Materials Sciences &...

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Learning energies from random searches as you go

Learning energies from random searches as you go

17 April 2018

First principles structure searches, where initially random atomic configurations are repeatedly relaxed to low energy arrangements according to quantum mechanical forces, have led to the discovery of many fascinating structures and phenomena (from the formation of xenon oxides under pressure, to high temperature...

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