A5034641873- Scientific Computing and Data Management
- Machine Learning in Materials Science
- Boron and Carbon Nanomaterials Research
- Experimental Learning in Engineering
- E-Learning and Knowledge Management
- Diamond and Carbon-based Materials Research
- Distributed and Parallel Computing Systems
- Innovative Teaching Methods
- Research Data Management Practices
- Advanced Data Storage Technologies
- Catalysis and Oxidation Reactions
- Graphene research and applications
- Electron and X-Ray Spectroscopy Techniques
- Catalytic Processes in Materials Science
- Genetics, Bioinformatics, and Biomedical Research
- Advanced Chemical Physics Studies
- Thin-Film Transistor Technologies
- Ion-surface interactions and analysis
- Optical Coatings and Gratings
- Fusion materials and technologies
- Nuclear Materials and Properties
- Surface Roughness and Optical Measurements
- Advanced Materials Characterization Techniques
- Laser Material Processing Techniques
- Metal and Thin Film Mechanics
École Polytechnique Fédérale de Lausanne
2018-2024
Lawrence Berkeley National Laboratory
2015-2017
University of Twente
2015-2017
Berkeley College
2017
Dutch Institute for Fundamental Energy Research
2013-2014
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival dissemination services raw curated data, together with their provenance graph, 2) modelling virtual machines, 3) tools data analytics, pre-/post-processing, 4) educational materials. Data citable archived persistently, providing comprehensive embodiment the FAIR principles that extends workflows. leverages AiiDA...
Abstract The ever-growing availability of computing power and the sustained development advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by sheer amount calculations data manage. Next-generation exascale supercomputers will harden these challenges, such that automated scalable solutions become crucial. In years, we been developing AiiDA (aiida.net), a robust open-source high-throughput infrastructure...
Over the last two decades, field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars scientific discovery process. This necessitated development tools techniques to deal with generation, storage processing large amounts data. In this work we present an in-depth look at workflow engine powering AiiDA, widely adopted, highly flexible database-backed informatics infrastructure emphasis on data...
Abstract In recent years, modeling and simulation of materials have become indispensable to complement experiments in design. High‐throughput simulations increasingly aid researchers selecting the most promising for experimental studies or by providing insights inaccessible experiment. However, this often requires multiple tools meet goal. As a result, methods are needed enable extensive‐scale with streamlined execution all tasks within complex protocol, including transfer adaptation data...
Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase number and robustness available simulation packages. This plurality codes methods is both a boon burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, paradigms, making it challenging choose, master, efficiently use them. We demonstrate how developing common interfaces workflows...
Recently several experimental transmission electron microscopy (TEM) studies have reported the observation of nanoscale triangular defects in mono- and multilayer hexagonal boron nitride ($h$-BN). First-principles calculations are employed to study thermodynamical stability spectroscopic properties these chemical nature their edge termination. Oxygen-terminated found be significantly more stable than with nitrogen-terminated edges. Simulated x-ray absorption spectra $K$ for oxygen-terminated...
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. biggest impact was practical component of curriculum—the so-called wet lab. Naively, it would be thought that computer-based laboratories have little problem in making move. However, this is not case there are unrecognized differences between delivering in-person and virtually: software issues, technology, classroom management....
We present theoretically derived design rules for an absorbing resonance antireflection coating the spectral range of 100 - 400 nm, applied here on top a molybdenum-silicon multilayer mirror (Mo/Si MLM) as commonly used in extreme ultraviolet lithography. The optimal suppression are found to be strongly dependent thickness and optical constants coating. For wavelengths below λ ∼ 230 thin films can generate additional phase shift complement propagational shift, enabling full already with film...
Compliance with good research data management practices means trust in the integrity of data, and it is achievable by full control gathering process. In this work, we demonstrate tooling which bridges these two aspects, illustrate its use a case study automated battery cycling. We successfully interface off-the-shelf cycling hardware computational workflow software AiiDA, allowing us to experiments, while ensuring tracking provenance. design user interfaces compatible tooling, span...
Both the physics of divertor detachment and vapour shielding are characterized by a relatively large amount radiation produced in divertor. The linear plasma generator Magnum-PSI is well-suited to study such processes due its ITER-divertor relevant conditions, simplified geometry diagnostic accessibility. need quantify radiated power close target surface motivated development 4-channel resistive bolometer for Magnum-PSI, marks first deployment on device. An axially resolved measurement...
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some the most significant discoveries last decade. Many these high computational, storage, and/or communication demands, thus must execute on wide range large-scale platforms, from large clouds to upcoming exascale HPC platforms. Workflows will play crucial role in data-oriented post-Moore's computing landscape as democratize application cutting-edge research techniques, computationally intensive...
The transmission of cubic boron phosphide (c-BP) thin films, prepared by chemical vapor deposition (CVD), was evaluated near the phosphorous L 2,3 and K absorption edge.The c-BP films were analyzed with electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) near-edge (XANES), to study their structural properties.The TEM analysis reveals that initially grows in islands.The merging P , B edges culminates a sharp feature starting at 130 eV, showing can be used applications require...
The icosahedral boride B12P2 has been reported to exhibit "self-healing" properties, after transmission electron microscopy recordings of sample surfaces, which were exposed highly energetic particle beams, revealed little no damage. In this work, employing calculations from first-principles within the density functional theory (DFT) framework, structural characteristics boron interstitial and vacancy defects in are investigated. Using nudged elastic band simulations, diffusion properties...
We employ X-ray absorption near-edge spectroscopy at the boron K-edge and phosphorus L2,3-edge to study structural properties of cubic phosphide (c-BP) samples. The spectra are modeled from first-principles within density functional theory framework using excited electron core-hole (XCH) approach. A simple model a perfect c-BP crystal accurately reproduces P L2,3-edge, however it fails describe broad gradual onset B K-edge. Simulations spectroscopic signatures in 1s excitations intrinsic...
Defect populations in B<sub>12</sub>P<sub>2</sub> samples are analyzed through spectroscopic fingerprinting, by simulating the X-ray signatures of crystallographic point defects from first-principles within density functional theory framework.
We developed and fabricated a single layer antireflection coating for the molybdenum/silicon multilayer mirrors.The 20 nm thin film of Si<sub>0.52</sub>C<sub>0.16</sub>N<sub>0.29</sub>, deposited by simultaneous electron beam evaporation nitrogen ion implantation, causes broadband suppression DUV reflectance with maximum at λ= 285 from 58% to 0.3%, corresponding factor 195.
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. biggest impact was practical component of curriculum – so-called wet lab. Naively, it would be thought that computer-based labs have little problem in making move. However, this is not case there are unrecognised differences between delivering in-person and virtually: software issues, technology classroom management. Consequently,...
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed are now extensively used in condensed matter physics materials science research. Only 2016, however, their precision (i.e., to which extent properties computed with different agree among each other) was systematically assessed on elemental crystals: a first crucial step evaluate reliability of such computations. We discuss here general recommendations for...
In this work we present kiwiPy, a Python library designed to support robust message based communication for high-throughput, big-data, applications while being general enough be useful wherever high-volumes of messages need communicated in predictable manner. KiwiPy relies on the RabbitMQ protocol, an industry standard broker, providing simple and intuitive interface that can used both multithreaded coroutine applications. To demonstrate some kiwiPy's functionality give examples from AiiDA,...