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Machine-learned interatomic potentials for alloys and alloy phase diagrams

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npj Computational Materials 2021年第1期7卷 139-147页

作者： conrad w.rosenbrock Konstantin Gubaev Alexander VShapeev Livia B.Pártay Noam Bernstein Gábor Csányi Gus L.w.Hart Department of Physics and Astronomy Brigham Young UniversityProvoUTUSA84602 Skolkovo Institute of Science and Technology Skolkovo Innovation CenterNobel Str.3Moscow 143026Russia Department of Chemistry University of ReadingWhiteknightsReading RG66ADUK Department of Chemistry University of WarwickCoventry CV47ALUK US Naval Research Laboratory Center for Computational Materials ScienceWashingtonDC 20375USA Department of Engineering University of CambridgeTrumpington StreetCambridge CB21PZUK

we introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of *** compare two different *** tensor potentials(MTPs)are polynomial-like functions of interatomic distances and *** Gaussian approximation potential(GAP)framework uses kernel regression,and we use the smooth overlap of atomic position(SOAP)representation of atomic neighborhoods that consist of a complete set of rotational and permutational invariants provided by the power spectrum of the spherical Fourier transform of the neighbor *** types of potentials give excellent accuracy for a wide range of compositions,competitive with the accuracy of cluster expansion,a benchmark for this *** both models are able to describe small deformations away from the lattice positions,SOAP-GAP excels at transferability as shown by sensible transformation paths between configurations,and MTP allows,due to its lower computational cost,the calculation of compositional phase *** the fact that both methods perform nearly as well as cluster expansion but yield off-lattice models,we expect them to open new avenues in computational materials modeling for alloys.

关键词： alloy alloys phase

Machine-learned multi-system surrogate models for materials prediction

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npj Computational Materials 2019年第1期5卷 702-707页

作者： Chandramouli Nyshadham Matthias Rupp Brayden Bekker Alexander V.Shapeev Tim Mueller conrad w.rosenbrock Gábor Csányi David w.wingate Gus L.w.Hart Department of Physics and Astronomy Brigham Young UniversityProvoUT 84602USA Fritz Haber Institute of the Max Planck Society Faradayweg 4–614195 BerlinGermany Skolkovo Institute of Science and Technology Skolkovo Innovation CenterBuilding 3Moscow 143026Russia Department of Materials Science and Engineering Johns Hopkins UniversityBaltimoreMD 21218USA Engineering Laboratory University of CambridgeTrumpington StreetCambridge CB21PZUK Computer Science Department Brigham Young UniversityProvoUT 84602USA Citrine Informatics 702 Marshall StreetRedwood CityCA 94063USA

Surrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the computational *** demonstrate surrogate models that simultaneously interpolate energies of different materials on a dataset of 10 binary alloys(AgCu,AlFe,AlMg,AlNi,AlTi,CoNi,CuFe,CuNi,FeV,and NbNi)with 10 different species and all possible fcc,bcc,and hcp structures up to eight atoms in the unit cell,15,950 structures in *** find that the deviation of prediction errors when increasing the number of simultaneously modeled alloys iswere found to qualitatively agree on the prediction errors of formation enthalpy with relative errors of<2.5% for all systems.

关键词： alloys prediction CoNi

Volumetric lattice Boltzmann method for pore-scale mass diffusionadvection process in geopolymer porous structures

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第6期16卷 2126-2136页

作者： Xiaoyu Zhang Zirui Mao Floyd w.Hilty Yulan Li Agnes Grandjean Robert Montgomery Hans-conrad zur Loye Huidan Yu Shenyang Hu Purdue University IndianapolisIN46202USA Pacific Northwest National Laboratory RichlandWA99352USA CEA DESISECDMRCUniv.MontpellierMarcouleFrance Department of Chemistry and Biochemistry University of South CarolinaColumbiaSC29208USA

Porous materials present significant advantages for absorbing radioactive isotopes in nuclear waste *** improve absorption efficiency in nuclear waste treatment,a thorough understanding of the diffusion-advection process within porous structures is essential for material *** this study,we present advancements in the volumetric lattice Boltzmann method(VLBM)for modeling and simulating pore-scale diffusion-advection of radioactive isotopes within geopolymer porous *** structures are created using the phase field method(PFM)to precisely control pore *** our VLBM approach,we introduce a concentration field of an isotope seamlessly coupled with the velocity field and solve it by the time evolution of its particle population *** address the computational intensity inherent in the coupled lattice Boltzmann equations for velocity and concentration fields,we implement graphics processing unit(GPU)*** of the developed model involves examining the flow and diffusion fields in porous ***,good agreement is observed for both the velocity field from VLBM and multiphysics object-oriented simulation environment(MOOSE),and the concentration field from VLBM and the finite difference method(FDM).Furthermore,we investigate the effects of background flow,species diffusivity,and porosity on the diffusion-advection behavior by varying the background flow velocity,diffusion coefficient,and pore volume fraction,***,all three parameters exert an influence on the diffusion-advection *** background flow and diffusivity markedly accelerate the process due to increased advection intensity and enhanced diffusion capability,***,increasing the porosity has a less significant effect,causing a slight slowdown of the diffusion-advection process due to the expanded pore *** comprehensive parametric study provides valuable insights into the kinetics of isotope

关键词： Volumetric lattice Boltzmann method(VLBM) Phase field method(PFM) Pore-scale diffusion-advection Nuclear waste treatment Porous media flow Graphics processing unit(GPU) parallelization

Incoherent excess noise spectrally encodes broadband light sources

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Light(Science & Applications) 2020年第1期9卷 358-366页

作者： Aaron M.Kho Tingwei Zhang Jun Zhu conrad w.Merkle Vivek J.Srinivasan Department of Biomedical Engineering University of California DavisDavisCA 95616USA Department of Ophthalmology and Vision Science University of California Davis School of MedicineSacramentoCA 95817USA

Across optics and photonics,excess intensity noise is often considered a ***,we show that excess noise in broadband supercontinuum and superluminescent diode light sources encodes each spectral channel with unique intensity fluctuations,which actually serve a useful ***,we report that excess noise correlations can both characterize the spectral resolution of spectrometers and enable cross-calibration of their wavelengths across a broad *** to previous methods that use broadband interferometry and narrow linewidth lasers to characterize and calibrate spectrometers,our approach is simple,comprehensive,and rapid enough to be deployed during spectrometer ***,we employ this approach to aid alignment and reduce the depth-dependent degradation of the sensitivity and axial resolution in a spectrometer-based optical coherence tomography(OCT)system,revealing a new outer retinal ***,we achieve a pixel-to-pixel correspondence between two otherwise disparate spectrometers,enabling a robust comparison of their respective ***,excess intensity noise has useful applications in optics and photonics.

关键词： noise spectral optics

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Pleosporales

Fungal Diversity 2012年第2期53卷 1-221页

作者： Ying Zhang Pedro w.Crous conrad L.Schoch Kevin D.Hyde Division of Microbiology School of Biological SciencesThe University of Hong KongPokfulam RoadHong KongSARPeople’s Republic of China CBS-KNAw Fungal Biodiversity Centre P.O.Box 851673508 AD UtrechtThe Netherlands National Center for Biotechnology Information National Library of MedicineNational Institutes of Health45 Center DriveMSC 6510BethesdaMD 20892-6510USA School of Science Mae Fah Luang UniversityTasudMuangChiang Rai 57100Thailand Botany and Microbiology Department College of ScienceKing Saud UniversityRiyadh 11442Saudi Arabia

One hundred and five generic types of Pleosporales are described and illustrated.A brief introduction and detailed history with short notes on morphology,molecular phylogeny as well as a general conclusion of each genus are *** those genera where the type or a representative specimen is unavailable,a brief note is *** 174 genera of Pleosporales are *** as well as Kriegeriella,Zeuctomorpha and Muroia are excluded from *** on the multigene phylogenetic analysis,the suborder Massarineae is emended to accommodate five families,***,Massarinaceae,Montagnulaceae,Morosphaeriaceae and Trematosphaeriaceae.

关键词： Generic type Massarineae Molecular phylogeny Morphology Pleosporales Taxonomy

Dissecting the Native Architecture and Dynamics of Cyanobacterial Photosynthetic Machinery

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Molecular Plant 2017年第11期10卷 1434-1448页

作者： Selene Casella Fang Huang David Mason Guo-Yan Zhao Giles N. Johnson conrad w. Mullineaux Lu-Ning Liu Institute of Integrative Biology University of Liverpool Crown Street Liverpool L69 7ZB UK Centre for Cell Imaging University of Liverpool Crown Street Liverpool L69 7ZB UK College of Life Science Shandong Normal University Jinan 250014 P. R. China School of Earth and Environmental Sciences University of Manchester Oxford Road Manchester M13 9PT UK School of Biological and Chemical Sciences Queen Mary University of London Mile End Road London E1 4NS UK

The structural dynamics and flexibility of cell membranes play fundamental roles in the functions of the cells, i.e., signaling, energy transduction, and physiological adaptation. The cyanobacterial thylakoid membrane represents a model membrane that can conduct both oxygenic photosynthesis and respiration simultaneously. In this study, we conducted direct visualization of the global organization and mobility of photosynthetic complexes in thylakoid membranes from a model cyanobacterium, Synechococcus elongatus PCC 7942, using high-resolution atomic force, confocal, and total internal reflection fluorescence microscopy. we visualized the native arrangement and dense packing of photosystem I （PSI）, photosystem II （PSlI）, and cytochrome （Cyt） befwithin thylakoid membranes at the molecular level. Furthermore, we func- tionally tagged PSI, PSlI, Cyt bef, and ATP synthase individually with fluorescent proteins, and revealed the heterogeneous distribution of these four photosynthetic complexes and determined their dynamic features within the crowding membrane environment using live-cell fluorescence imaging. we characterized red light-induced clustering localization and adjustable diffusion of photosynthetic complexes in thylakoid membranes, representative of the reorganization of photosynthetic apparatus in response to environmental changes. Understanding the organization and dynamics of photosynthetic membranes is essential for rational design and construction of artificial photosynthetic systems to undarpin bioenergy development. Knowledge of cyanobacterial thylakoid membranes could also be extended to other cell membranes, such as chloroplast and mitochondrial membranes.

关键词： cyanobacteria thylakoid membrane atomic force microscopy photosynthesis fluorescence imaging protein dynamics