Dr. Livia Bartok-Partay, a member of HetSys' management and core team, and two colleagues have had their thought provoking analysis of the current participation of women in computational materials science published as an article in the journal npj computational materials.

You can read the article online here.

You can read more about Livia's work here.

The M3S conference, which focused on multiscale modelling of materials and surfaces, took place at the picturesque Langdale hotel in the Lake District. The event was attended by the research groups of James Kermode (University of Warwick), Reinhard Maurer (University of Warwick) and Andrew Logsdail (University of Cardiff). HetSys student attendees Lakshmi Shenoy, Iain Best and Joe Gilkes (Cohort 2), Matt Nutter, Tom Rocke and Dylan Morgan (Cohort 3) and Fraser Birks (Cohort 4) were joined by other members of the three research groups plus invited speakers Cas van der Oord (Cambridge), Michaela Matta (KCL) and Lucas Foppa (NOMAD laboratory).

Congratulations to our students who have had their research published this academic year! Read more here...

Connor AllenLink opens in a new window

Connor Allen and Albert P Bartók, ‘Optimal data generation for machine learned interatomic potentials’, Learn.: Sci. Technol.3 045031 (2022), https://doi.org/10.1088/2632-2153/ac9ae7

Christopher WoodgateLink opens in a new window

Christopher D. Woodgate, Julie B. Staunton, "Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW", Phys. Rev. Mater. 7 013801 (2023), https://doi.org/10.1103/PhysRevMaterials.7.013801Link opens in a new window

Christopher D. Woodgate, Daniel Hedlund, L. H. Lewis, Julie B. Staunton, Interplay between magnetism and short-range order in Ni-based high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi, arXiv:2303.00641 (2023), https://doi.org/10.48550/arXiv.2303.00641Link opens in a new window

Aravinthen RajkumarLink opens in a new window

Aravinthen Rajkumar, Peter Brommer and Łukasz Figiel, ‘An extensible density-biasing approach for molecular simulations of multicomponent block copolymers’, Soft Matter, 2023,19, 1569-1585, https://doi.org/10.1039/D2SM01516ALink opens in a new window

Joe GilkesLink opens in a new window

Julia Westermayr, Joe Gilkes, Rhyan Barrett & Reinhard J. Maurer, ‘High-throughput property-driven generative design of functional organic molecules’, Nature Computational Science volume 3, 139–148 (2023), https://doi.org/10.1038/s43588-022-00391-1Link opens in a new window

Jingbang LiuLink opens in a new window

Jingbang Liu, Chengxi Zhao, Duncan A. Lockerby, and James E. Sprittles, Thermal capillary waves on bounded nanoscale thin films, Phys. Rev. E 107, 015105 (2023), https://doi.org/1103/PhysRevFluids.7.024203Link opens in a new window