A5088416760- Ferroelectric and Piezoelectric Materials
- Fusion materials and technologies
- Machine Learning in Materials Science
- Multiferroics and related materials
- Magnetic Properties and Applications
- Magnetic properties of thin films
- Electronic and Structural Properties of Oxides
- Hydrogen embrittlement and corrosion behaviors in metals
- Microstructure and Mechanical Properties of Steels
- Microstructure and mechanical properties
- Advanced Chemical Physics Studies
- Nuclear Materials and Properties
- Microwave Dielectric Ceramics Synthesis
- Quantum and electron transport phenomena
- Theoretical and Computational Physics
- Block Copolymer Self-Assembly
- Calcium Carbonate Crystallization and Inhibition
- Spectroscopy and Quantum Chemical Studies
- Numerical methods for differential equations
- Nuclear Physics and Applications
- Molecular Junctions and Nanostructures
United Kingdom Atomic Energy Authority
2019-2025
Culham Science Centre
2019-2022
Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas
2021
National Physical Laboratory
2017
University College London
2017
Transnational Press London
2017
University of York
2013
By propagating the many-body Schr\"odinger equation, we determine exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from approximations commonly used in density-functional theory. The self-interaction correction is strong and time dependent, owing to electron localization, prominent dynamic spatial steps arise minima charge density, as modified by Coulomb interaction experienced...
The M4F project brings together the fusion and fission materials communities working on prediction of radiation damage production evolution their effects mechanical behaviour irradiated ferritic/martensitic (F/M) steels. It is a multidisciplinary in which several different experimental computational science tools are integrated to understand model complex phenomena associated with formation irradiation induced defects macroscopic target materials. In particular focuses two specific aspects:...
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It achieved by augmenting a Hamiltonian with neural network term trained descriptors representing mix of local atomic configuration environments. reproduces the cohesive energy BCC FCC phases various states. predicts formation complex structure point defects in quantitative agreement density functional theory (DFT) including reversal quenching moments near core...
The dynamics of magnetic moments in iron-chromium alloys with different levels Cr clustering show unusual features resulting from the fact that even a perfect body-centered-cubic structure, exhibit geometric frustration resembling spin glass. Due to long range exchange coupling and configuration randomness, solutes remain noncollinear at all temperatures. To characterize properties Fe-Cr alloys, we explore temperature dependence magnetization, susceptibility, Curie temperature, spin-spin...
Exotic domain morphologies in ferroic materials are an exciting avenue for the development of novel nanoelectronics. In this work we have used large scale molecular dynamics to construct a strain-temperature phase diagram morphology PbTiO3 ultrathin films. Sampling wide interval strain values over temperature range up Curie Tc, found that epitaxial induces formation variety closure- and in-plane morphologies. The local ferroelectric-antiferrodistortive coupling at film surface vary mediated...
We provide a fundamental insight into the microscopic mechanisms of aging processes. Using large-scale molecular dynamics simulations prototypical ferroelectric material ${\mathrm{PbTiO}}_{3}$, we demonstrate that experimentally observed phenomena can be reproduced from intrinsic interactions defect dipoles related to dopant-vacancy associates, even in absence extrinsic effects. show variation dopant concentration modifies material's hysteretic response. identify universal method reduce loss...
Fundamental flaws in the Heisenberg Hamiltonian are highlighted context of its application to BCC Fe, including particular issues arising when modelling lattice defects. Exchange integrals evaluated using magnetic force theorem. The bilinear exchange coupling constants calculated for all interacting pairs atomic moments large simulation cells containing defects, enabling a direct mapping energy onto and revealing limitations. We provide simple procedure extracting Landau parameters from DFT...
Abstract We provide an insight into the switching of near‐morphotropic composition PZT , using molecular dynamics simulations and electrical measurements. The experiments exhibit qualitatively similar hysteretic behavior polarization for different temperatures showing widening P‐E loops decrease in coercive field toward high temperatures. Remarkably, we have shown that at low occurs via rotation, is a fundamentally mechanism from high‐temperature switching, which nucleation driven.
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It achieved by augmenting a Hamiltonian with neural network term trained descriptors representing mix of local atomic configuration environments. reproduces the cohesive energy BCC FCC phases various states. predicts formation complex structure point defects in quantitative agreement density functional theory (DFT) including reversal quenching moments near core...