News

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…

The Materials Theory Group welcomes new faculty member and new group member Bartomeu Monserrat.Dr Monserrat has been awarded the Gianna Angelopoulos Lectureship in Computational Materials Science, which he is taking up in the Department of Materials Science and Metallurgy in January 2020.Dr Monserrat's research interests lie in first-principles qua…

On 22 January 2020, Chris Pickard will give a talk followed by a Q&A session on commercialising software.The talk will focus on the CASTEP electronic structure code.To register, and for more details, see the eventbrite link:https://www.eventbrite.co.uk/e/castep-from-research-code-to-software-product-with-professor-chris-pickard-tickets-86317328453A…

PhD student Ben Shires has been awarded a Fitzwilliam College Senior Scholarship.Ben, a second-year PhD student in the Materials Theory Group, received the award from Fitzwilliam College in November. The Scholarship is awarded annually by Fitz to its highest performing PhD students, and is provided in recognition of excellent intellectual achieveme…

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 it yourself here: https://my…

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 pressure are expected to exhib…

Research Assistant/Associate (Fixed Term) - Exploiting XFEL for High Energy Density and Materials ScienceDepartment/Location: Department of Materials Science and Metallurgy, West Cambridge SiteSalary: £26,243-£30,395 or £32,236-£39,609Reference: LJ20045Closing date: 31 August 2019Applications are invited for a postdoctoral research position in the …

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 3-dimensional space (for b…

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 prize!

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 development. It also forms an import…

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 SiH4 under pressure to providin…