Current group members
- Prof. James Kermode (PI). James' principal research interests are in the development of multiscale materials modelling algorithms and the software that implements them. His work applies parameter-free modelling to make quantitative predictions of "chemomechanical" materials processes such as fracture and dislocation motion.
PhD Students and Postdocs
Visitors
- Shuyao Lin (TU Vienna, April-June 2025). Visiting PhD student, working on high-hardness transition metal ceramics and structural design.
- Naomi Hirayama (Shimane University, Oct 2024- Mar2025). Sabbatical academic visitor to me and A. Bartok-Partay, developing machine learning interatomic potentials for Fe-based amorphous alloys.
Former group members
- Tom Rocke (HetSys CDT Cohort 3 PhD Student, 2021-2025; Postdoc 2025-2026). PhD co-supervised with Richard Beanland in a project on how semi-conductor lasers fail. Stayed on in the group as a -funded postdoc.
- Matt Nutter (HetSys CDT Cohort 3 PhD Student, 2021-2025; Postdoc 2025-2026). Co-supervised with Albert Bart贸k-P谩rtay on the project Spanning the Scales: Insights into Dislocation Mobility Provided by Machine Learning and Coarse-Grained Models. Stayed on in the group as an EPSRC Postdoctoral Pathway Fellow.
- Lakshmi Shenoy (HetSys CDT Cohort 2 PhD Student, 2020-2024; PDRA 2024). Lakshmi's PhD project was part-supported by the ENTENTE Horizon 2020 project and focusses on atomistic modelling of crack propagation in iron and steel, relevant for reactor pressure vessels used in nuclear power plants. After her PhD, Lakshmi stayed on in the group to work on a Henry Royce Institute Indusrial Collaboration Programme project with Johnson Matthey, before moving to become a research associate in the School of Chemical, Materials and Biological Engineering at the University of Sheffield and then a researcher in Microsoft's AI-for-Science team.
- Iain Best (HetSys CDT Cohort 2 PhD Student, 2020-2024). Iain's PhD project focused in quantifying the uncertainty in simulations carried out with interatomic potentials.
- Dr James Darby (2020-2023). James worked within the NOMAD Centre of Excellence to accelerate the computation of atomic environment descriptors used to fit machine learning interatomic potentials and other models. He now works for the Symmetric Group consultancy.
- Dr Adam McSloy (2021-2023). Adam worked on new methodology for data-driven electronic structure models. He is now working in the group at the University of Bristol.
- Dr Sascha Klawohn (2021-2023). Sascha worked within the NOMAD Centre of Excellence to develop tools for big data analytics for materials science. He was co-supervised by Albert Bartok-Partay (Engineering/Physics). He is now working as part of the in Berlin.
- Dr James Brixey (Diamond CDT PhD Student, 2017-2022). James conducted research on interaction between cracks and defects in diamond within the . He went on to a postdoc in the group of at the University of Southampton.
- Dr Harry Tunstall (PhD Student, 2018–2022). Harry's project related to building and applying machine learning models for silicon carbide. He was co-supervised by in Chemistry. Harry is now working in the AI sector. Before joining for his PhD Harry was a Materials GRP summer scholarship in 2016, when he worked on uncertainty quantification for kinetic models of surface defects and catalysis, co-supervised by
- (Postdoc, May 2017-2021). Berk worked within the Horizon 2020 on materials informatics, extending the capabilities of the to a range of classical molecular dynamics codes as well as developing machine learning tools to exploit the resulting data, and the Leverhulme Trust project On The Nature of Interatomic Forces in Metals in collaboration with Prof. Christoph Ortner. Berk is now working at Dassault Systemes BIOVIA.
- Dominic Stone (MathPhys, HetSys summer student 2020). Dominic worked on uncertainty quantification for continuum linear elasticity and was co-supervised by Thomas Hudson from Mathematics.
- (Postdoc, 2017-2020). Petr working on two EPSRC projects: and . He went on to a postdoc at CiNAM Marseille in the group of and is now a permanent CNRS researcher in Lyon.
- Dr Punit Patel (PhD Student, 2015-2019). Punit's PhD project combined atomistic simulations with improved continuum models for crack propagation.
- Dr Stela Makri (PhD Student, 2015-2019). Stela's PhD project focussed on numerical analysis of transition state search methods for rare events. She was co-supervised by in Mathematics and is now a post doctoral fellow at the Cyprus Institute of Neurology & Genetics.
- Nikola Raic (Advanced Mechanical Engineering MSc Student, 2018-19). Nikola's project involved simulation of fracture in two dimensional materials such as graphene.
- (Postdoc, April 2018-March 2019). Now an Assistant Professor in the School of Materials Science and Technology, IIT BHU.
- Yijie Zhao (Advaned Mechanical Engineering MSc Student, 2017-18). Yijie's project involved uncertainty quantification for a random defect model of crack growth in crystals.
- Dr Letif Mones (Postdoc, Sept 2017-Feb 2018). Letif was funded by to implement preconditioned geometry optimisers in the CASTEP and ONETEP codes.
- Zhihua Song (BEng Project Student 2016-17; URSS placement Summer 2017). Zhihua's project involved modelling defects in Ni-based superalloys with density functional theory.
- Sebastian Potthoff (CSC MSc Student 2015/16). Sebastian's MSc project involves the development of efficient transitition state search algorithms for use in electronic structure codes.
- Avantika Jhanji (School of Engineering, ). Avantika worked on atomistic modelling of graphene/polymer nanocomposite fracture, co-supervised by .
- John Woolley (Department of Physics, ). John's project designed and tested preconditioners to speed up atomistic calculations, co-supervised by in Physics and in Mathematics.
