A5015094317- Rare-earth and actinide compounds
- Magnetic Properties of Alloys
- Magnetic and transport properties of perovskites and related materials
- Magnetic properties of thin films
- Machine Learning in Materials Science
- Magnetic Properties and Applications
- Microstructure and mechanical properties
- Semiconductor materials and interfaces
- Theoretical and Computational Physics
- High-pressure geophysics and materials
- Nuclear Materials and Properties
- Advanced Chemical Physics Studies
- Ion-surface interactions and analysis
- nanoparticles nucleation surface interactions
- Thermodynamic and Structural Properties of Metals and Alloys
- Quasicrystal Structures and Properties
- Silicon and Solar Cell Technologies
- Microstructure and Mechanical Properties of Steels
- Graphene research and applications
- Iron-based superconductors research
- Physics of Superconductivity and Magnetism
- Metallurgical and Alloy Processes
- Intermetallics and Advanced Alloy Properties
- High Temperature Alloys and Creep
- Semiconductor materials and devices
University of Warwick
2005-2024
Coventry (United Kingdom)
2016
Regroupement Québécois sur les Matériaux de Pointe
2011-2014
Université de Montréal
2011-2014
University of Stuttgart
2006-2013
TU Dresden
2013
University of Freiburg
2013
Institute of High Performance Computing
2013
Computing Center
2013
Imperial College London
2009
We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning Monte Carlo (KMC) algorithm with on-the-fly event search. Combining topological classification for local environments and generation ART nouveau, efficient unbiased sampling method finding transition states, k-ART can be applied to complex materials atoms in off-lattice positions or elastic deformations that cannot handled standard KMC approaches. In addition presenting...
We present a program called potfit which generates an effective atomic interaction potential by matching it to set of reference data computed in first-principles calculations. It thus allows perform large-scale atomistic simulations materials with physically justified potentials. describe the fundamental principles behind program, emphasizing its flexibility adapting different systems and models, while also discussing limitations. The has been used successfully creating potentials for number...
The evolution of many systems is dominated by rare activated events that occur on timescale ranging from nanoseconds to the hour or more. For such systems, simulations must leave aside full thermal description focus specifically mechanisms generate a configurational change. We present here activation relaxation technique (ART), an open-ended saddle point search algorithm, and series recent improvements ART nouveau kinetic ART, ART-based on-the-fly off-lattice self-learning Monte Carlo method.
Covalent functionalization of graphene offers opportunities for tailoring its properties and is an unavoidable consequence some synthesis techniques. However, the changes induced by are not well understood. By using atomic sources to control extent oxygen nitrogen functionalization, we studied evolution in structure at scale. Atomic reversibly introduces epoxide groups whilst, under similar conditions, irreversibly creates diverse functionalities including substitutional, pyridinic, pyrrolic...
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on quality used. For complex alloys like quasicrystals, however, realistic practically inexistent. We report here our efforts to develop especially quasicrystalline alloy systems. use so-called force matching method, in which potential parameters adapted so as optimally reproduce forces energies a set suitably chosen reference configurations....
Ferromagnetic compounds of the series ErxY1-xCo2 (x=1, 0.8, 0.7, 0.6) have been investigated in specific-heat, thermal-expansion, magnetisation, AC susceptibility and resistivity experiments. The magnetic moment on Co atoms decreases with decreasing Er content, as does Curie temperature. character transition changes from first order to second around x=0.7. This change is compared similar one observed other RExY1-xCO2 RE-Gd, Tb, Dy discussed terms Inoue-Shimizu model by taking into account...
This article presents a probabilistic structural identification of the Tamar bridge using detailed finite element model. Parameters cables initial strain and bearings friction were identified. Effects temperature traffic jointly considered as driving excitation bridge’s displacement natural frequency response. Structural is performed with modular Bayesian framework, which uses multiple response Gaussian processes to emulate model surface its inadequacy, that is, discrepancy. In addition,...
It has been known experimentally for some time that ${\text{Al}}_{3}\text{Ti}$ is a powerful nucleant the solidification of aluminum from melt; however, full microscopic understanding still lacking. To develop this understanding, we have performed molecular dynamics simulations nucleation and early stages growth using published embedded atom method potentials Al-Ti, but modified by us to stabilize $\text{D}{0}_{22}$ structure. We discover can indeed be very effective in promoting solid Al...
Article I. Die bischöfliche Gesetzgebung Theodulfs von Orléans was published on August 1, 1974 in the journal Zeitschrift der Savigny-Stiftung für Rechtsgeschichte: Kanonistische Abteilung (volume 60, issue 1).
Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Fe are studied using the kinetic activation-relaxation technique (k-ART), an off-lattice Monte Carlo method with on-the-fly catalog building capabilities. For monovacancies divacancies, k-ART recovers previously published results while a 50-vacancy simulation box agrees experimental estimates. Applying to study of pathways for systems containing from one six vacancies, we find rich set mechanisms. In particular, show...
We study ion-damaged crystalline silicon by combining nanocalorimetric experiments with an off-lattice kinetic Monte Carlo simulation to identify the atomistic mechanisms responsible for structural relaxation over long time scales. relate logarithmic relaxation, observed in a number of disordered systems, heat-release measurements. The microscopic mechanism associated this can be described as two-step replenish and relax process. As system relaxes, it reaches deeper energy states...
We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice Monte Carlo method with on-the-fly catalog building capabilities based on (ART nouveau), coupled to standard Stillinger-Weber potential. focus more particularly evolution of cells one four vacancies and interstitials order provide a detailed picture both atomistic mechanisms overall kinetics. show formation energies, activation barriers for ground state all eight...
The nature of structural relaxation in disordered systems such as amorphous silicon ($a$-Si) remains a fundamental issue our attempts at understanding these materials. While number experiments suggest that mechanisms similar to those observed crystals, vacancies, could dominate the relaxation, theoretical arguments point rather possibility more diverse pathways. Using kinetic activation-relaxation technique, an off-lattice Monte Carlo method with on-the-fly catalog construction, we resolve...
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with force-matching method. Different combinations analytic functions were tested pair and transfer part. The best results are obtained, if one allows oscillations on two different length scales. These potentials stabilize structure models describe their energy high accuracy. Simulations at temperatures up to 1200 K show very good agreement ab-initio respect stability dynamics system.