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atomistic simulation group people publications potentials ionic radii follow @imperialatsim the atomistic simulation group headed by professor robin grimes is based in the department of materials at imperial college london. we use various simulation techniques to predict the atomic scale mechanisms and processes underpinning material properties in order to improve the understanding and design of new materials. the group uses both quantum mechanical and classical pair-potential approaches to study various systems including: energy materials: fuel cells. batteries. nuclear fuel. nuclear waste. fusion materials. semiconductors. glasses. latest news new paper - "fission gas in thoria" n. kuganathan 2017-01-04 14:34 our recent computational work using density functional theory on “fission gas in thoria” has been accepted and is now available from the journal of nuclear materials. navaratnarajah kuganathan, partha s. ghosh, conor ot. galvin, ashok k. arya, bijon k. dutta, gautam k. dey, robin w. grimes, “fission gas in thoria”, j. nucl. mater. , 485 (2017) 47–55. doi:10.1016/j.jnucmat.2016.12.011 this study uses first-principles density functional theory together with a dispersion correction (dft+d) to calculate the energetics of neutral and charged point defects and defect cluster geometries in tho 2 . it also investigates their interaction with xe and kr. tho 2 has been identified as a possible alternative nuclear fuel, partly because spent tho 2 fuels give rise to considerably smaller inventories of minor actinides, especially pu. furthermore, tho 2 is a highly stable oxide, and exhibits higher thermal conductivity, higher melting temperature, higher corrosion resistance and lower thermal expansion compared to uo 2 . at high fuel temperatures, fission gas atoms migrate and are accommodated at point defect sites in the fuel matrix. over time some of these aggregate into bubbles. formation of bubbles is important as it leads to swelling and degrades mechanical properties of the material. in order to understand fuel performance, it is necessary to understand the interaction of gas atoms with point defects. read more… new paper - "thermophysical properties and oxygen transport in (thx,pu1−x)o2" c.o.t. galvin 2016-10-31 12:23 our latest paper exploring properties and oxygen transport in the superionic region of (th x ,pu 1−x )o 2 is now available: c.o.t.galvin, m.w.d. cooper, m.j.d. rushton and r.w.grimes, “thermophysical properties and oxygen transport in (th x ,pu 1−x )o 2 ”, scientific reports 6 (2016) 36024. doi:10.1038/srep36024 open access pdf using molecular dynamics, this paper investigates the thermophysical properties and oxygen transport in (th x ,pu 1−x )o 2 (0< x <1) between 300–3500k. in particular, the superionic transition is investigated and viewed via the thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure. oxygen diffusivity and activation enthalpy are also investigated. read more… new paper and crg potential update - addition of xe and kr parameters for use with the actinide potential model m.w.d. cooper 2016-10-31 11:52 potential parameters have been derived for xe and kr in ceo 2 , tho 2 , uo 2 and puo 2 . the crg model for actinide oxides has been effective at reproducing a wide range of properties for actinide oxides and ceo 2 . many problems relating to fuel performance revolve around the behaviour of the fission gases xe and kr in nuclear fuel. we have, thus, used a new approach, which combines dft with md at 300k, 1500k, 3000k and 5000k, to develop interactions for xe and kr in ceo 2 , tho 2 , uo 2 , puo 2 , and mixed oxides. the fission-product model is described in our new paper: m.w.d. cooper, n. kuganathan, p.a. burr, m.j.d. rushton, r.w. grimes, c.r. stanek and d.a. andersson, “development of xe and kr empirical potentials for ceo 2 , tho 2 , uo 2 and puo 2 , combining dft with high temperature md”, journal of physics: condensed matter , 28 (2016) 405401. doi:10.1088/0953–8984/28/40/405401 the website has been updated to include the new parameter set. additionally, the support files for lammps have also been updated. visit the fission gases potential page for more information. visit the actinides potential page for more information. asg alumni dr. patrick burr becomes a lecturer at the university of new south wales in australia p.a. burr 2016-08-25 14:35 former phd and cne student patrick a. burr was recently appointed lecturer in nuclear engineering at the university of new south wales (unsw), sydney, australia. there, he coordinates and teaches on the mengsci in nuclear engineering that was launched two years ago with the support of robin grimes and other colleagues from imperial college’s centre for nuclear engineering. the appointment is a joint position with the australian nuclear science and technology organisation (ansto), providing world-class nuclear research facilities. read more… new paper - "simulations of threshold displacement in beryllium" m.l. jackson 2016-07-01 15:18 our new paper on the radiation damage of beryllium is now available: m.l. jackson, p.c.m. fossati and r.w. grimes, “simulations of threshold displacement in beryllium”, journal of applied physics , 120 (2016) 045903 doi:10.1063/1.4958974 . atomic scale molecular dynamics simulations of radiation damage have been performed on beryllium to calculate the threshold displacement energy. a geodesic projection of displacement directions was used to investigate the orientation dependence of the threshold displacement energy with respect to crystallographic direction with unprecedented spatial resolution. it was found that the directionally averaged probability of displacement increases from 0 at 35 ev, with the energy at which there is a 50 % chance of a displacement occurring is 70 ev and asymptotically approaching 1 for higher energies. this is however strongly directionally dependent with a 50% probability of displacement varying from 35 – 120 ev, with low energy directions corresponding to nearest neighbour directions. a new kinetic energy dependent expression for the average maximum displacement of an atom as a function of energy is derived which closely matches the simulated data. read more… new paper - "resolving the structure of tibe 12 " m.l. jackson 2016-04-01 15:06 12 " .. slug: new-paper-resolving-the-structure-of-tibe12 .. date: 2016-04-01 15:06:51 utc .. tags: news,new paper,publications,beryllium,robin,patrick,jackson,tibe12,fusion .. category: .. link: .. description: .. type: text .. author: m.l. jackson -- we are pleased to announce the publication of our new paper looking titanium beryllide a promising material for application in nuclear fusion applications: m.l. jackson, p.a. burr and r.w. grimes, “resolving the structure of tibe 12 ”, acta crystallographica section b , 72 (2016) 277. doi:10.1107/s205252061600322x . a new family of intermetallics, be 12 x (x = ti,v,w,mo) have been proposed to replace be in nuclear fusion applications due to improved radiation tolerance and operating temperatures, the most promising of which is be 12 ti. in order to further investigate this material, we have first clarified the structure. there has previously been considerable controversy regarding the structure of tibe 12 , which is variously reported as hexagonal and tetragonal. lattice dynamics simulations based on density functional theory show the tetragonal phase space group i4/mmm to be more stable over all temperatures, while the hexagonal phase exhibits an imaginary phonon mode, which, if followed, would lead to the cell adopting the tetragonal structure. we then report the ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase. congratulations to patrick burr on successfully finishing his phd m.j.d. rushton 2015-10-01 14:11 we would like to congratulate patrick burr in completing his phd on ab

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