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Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

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npj Computational materials 2021年第1期7卷 1042-1052页

作者： Xu Zhang Hoang Nguyen Jeffrey T.Paci Subramanian K.R.S.Sankaranarayanan Jose L.Mendoza-Cortes Horacio D.Espinosa Theoretical and Applied Mechanics Program Northwestern UniversityEvanstonILUSA Department of Chemistry University of VictoriaVictoriaBCCanada Center for Nanoscale Materials Argonne National LaboratoryLemontILUSA Department of Chemical Engineering&Materials Science Michigan State UniversityEast LansingMIUSA Department of Mechanical Engineering Northwestern UniversityEvanstonILUSA

This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation *** incorporates a multi-objective genetic algorithm,training and screening property sets,and correlation and principal component *** framework enables iterative definition of properties in the training and screening sets,guided by correlation relationships between properties,aiming to achieve optimal parametrizations for properties of ***,the performance of increasingly complex potentials,Buckingham,Stillinger-Weber,Tersoff,and modified reactive empirical bond-order potentials are *** MoSe_(2)as a case study,we demonstrate good reproducibility of training/screening properties and superior *** MoSe_(2),the best performance is achieved using the Tersoff potential,which is ascribed to its apparent higher flexibility embedded in its functional *** results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

关键词： materials apparent enable

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Increased light-emission efficiency in disordered (In,Ga)N through the correlated reduction of recombination rates

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Physical Review Applied 2023年第6期20卷 064049-064049页

作者： Nick Pant Emmanouil Kioupakis Applied Physics Program University of Michigan Ann Arbor Michigan 48109 USA Department of Materials Science & Engineering University of Michigan Ann Arbor Michigan 48109 USA

Experiments have shown that the light-emission efficiency of indium gallium nitride [(In,Ga)N] light-emitting diodes improves with increasing indium concentration. It is widely thought that compositional fluctuations due to indium incorporation suppress diffusion of carriers to nonradiative centers, thus leading to defect-insensitive emission. However, recent experiments have challenged this hypothesis by revealing unexpectedly long diffusion lengths at room temperature. Here, we demonstrate an alternative mechanism involving the correlated reduction in radiative and nonradiative recombination rates that explains the increase in light-emission efficiency of (In,Ga)N with increasing indium concentration, without invoking the suppression of carrier diffusion. Our analysis challenges the notion that carrier localization gives rise to defect tolerance in (In,Ga)N.

关键词： Carrier generation & recombination Optoelectronics Weak localization Disordered alloys III-V semiconductors LEDs Density functional calculations Schroedinger equation

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Thermally Conductivity Study of One Micron AlN Deposition by Bipolar High Power Impulse Magnetron Sputtering

Thermally Conductivity Study of One Micron AlN Deposition by...

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IEEE International Conference on Interconnect Technology

作者： Ping-Che Lee Aaron J. McLeod Mingeun Cho Diego Vaca Satish Kumar Andrew C. Kummel Materials Science and Engineering Program University of California San Diego Department of Chemistry and Biochemistry University of California San Diego Georgia Institute of Technology

ISBN: (数字)9798350385175

ISBN: (纸本)9798350385182

High Power Impulse Magnetron Sputtering (HIPIMS) has emerged as a promising technique for the deposition of thin films with superior properties. In this study, HIPIMS was combined with a positive target bias (Kick voltage) process to enhance AlN film quality further. Aluminum Nitride (AlN) thin films were deposited using this method and characterized using Transmission Electron Microscopy (TEM) and X-Ray Diffraction (XRD). The thermal properties of the films were investigated using Frequency Domain Thermoreflectance (FDTR). The results show that the HIPIMS plus Kick process significantly improves the film quality, leading to enhanced thermal conductivity (112 W/m·K) compared to conventional techniques. This work demonstrates the potential of HIPIMS in producing high-quality thin films with improved thermal properties, making it suitable for various applications in electronics and thermal management.

关键词： Thermal management of electronics Transmission electron microscopy Microscopy Magnetic domains Thermoreflectance Conductivity Thermal conductivity III-V semiconductor materials Sputtering Aluminum nitride

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Imaging atomic-scale chemistry from fused multi-modal electron microscopy

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npj Computational materials 2022年第1期8卷 164-171页

作者： Jonathan Schwartz Zichao Wendy Di Yi Jiang Alyssa J.Fielitz Don-Hyung Ha Sanjaya D.Perera Ismail El Baggari Richard D.Robinson Jeffrey A.Fessler Colin Ophus Steve Rozeveld Robert Hovden Department of Materials Science and Engineering University of MichiganAnn ArborMIUSA Mathematics and Computer Science Division Argonne National LaboratoryLemontILUSA Advanced Photon Source Facility Argonne National LaboratoryLemontILUSA Dow Chemical Co. MidlandMIUSA Department of Material Science and Engineering Cornell UniversityIthacaNew YorkUSA School of Integrative Engineering Chung-Ang UniversitySeoulRepublic of Korea Department of Physics Cornell UniversityIthacaNYUSA The Rowland Institute at Harvard CambridgeMAUSA Department of Electrical Engineering and Computer Science University of MichiganAnn ArborMIUSA National Center for Electron Microscopy Lawrence Berkeley National LaboratoryMolecular FoundryBerkeleyCAUSA Applied Physics Program University of MIchiganAnn ArborMIUnited States

Efforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic ***,fused multi-modal electron microscopy offers high signal-to-noise ratio(SNR)recovery of material chemistry at nano-and atomic-resolution by coupling correlated information encoded within both elastic scattering(high-angle annular dark-field(HAADF))and inelastic spectroscopic signals(electron energy loss(EELS)or energy-dispersive x-ray(EDX)).By linking these simultaneously acquired signals,or modalities,the chemical distribution within nanomaterials can be imaged at significantly lower doses with existing detector *** many cases,the dose requirements can be reduced by over one order of *** high SNR recovery of chemistry is tested against simulated and experimental atomic resolution data of heterogeneous nanomaterials.

关键词： materials chemistry fused

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Development of educational software for stainless steel selection and evaluating usability using the System Usability Scale (SUS)

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International Journal of Mechanical engineering Education 2024年

作者： Nery, Macclarck Pessoa dos Santos Neto, Severiano José Alves, Roberty Santos Santana, João Vitor dos Santos Griza, Sandro Martins, Carlos Otávio Damas Materials Science and Engineering Pos-graduation Program – p2cem from Federal University of Sergipe São Cristovão City Brazil Mechanical Engineering Department Federal University of Sergipe São Cristovão City Brazil Department of Materials Science and Engineering Federal University of Sergipe São Cristovão City Brazil

The use of educational technologies is an important part of the learning process. The development of educational apps and software is one of the pillars of this evolution in teaching. Material selection is one of the most important subjects in professional engineering education. Regarding materials used to manufacture products, the stainless steels are the most commonly used materials after traditional steels. In the industrial environment, fatigue, corrosion-fatigue, and stress corrosion cracking are three very important considerations in the selection of materials. This study evaluates the usability of educational software developed in Java using object-oriented programming using the System Usability Scale and compares it with results obtained from other educational technologies. © The Author(s) 2024.

关键词： Software testing

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Detailed dynamics of a moving magnetic skyrmion lattice in MnSi observed using small-angle neutron scattering under an alternating electric current flow

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Physical Review B 2024年第1期110卷 014431-014431页

作者： D. Okuyama M. Bleuel Q. Ye J. Krzywon N. Nagaosa A. Kikkawa Y. Taguchi Y. Tokura J. D. Reim Y. Nambu T. J. Sato Institute of Multidisciplinary Research for Advanced Materials (IMRAM) Institute of Materials Structure Science (IMSS) National Institute of Standards and Technology 100 Bureau Drive Gaithersburg Maryland 20899-8562 USA Department of Materials Science and Engineering (CEMS) Wako 351-0198 Japan Fundamental Quantum Science Program TRIP Headquarters RIKEN Wako 351-0198 Japan Tokyo College and Department of Applied Physics (IMR) Organization for Advanced Studies FOREST

Lattice formation of swirling textures is ubiquitous in solid-state materials, such as a magnetic skyrmion lattice in chiral magnets. In the magnetic skyrmion lattices, their moving states and dynamics under external perturbations are still unrevealed, although a detailed understanding of the dynamics is crucial to realizing spintronic applications, such as magnetic domain-wall racetrack memory [Parkin et al., science 320, 190 (2008); Fert et al., Nat. Nanotechnol. 8, 152 (2013)]. Here, we report in detail on the transient state of a moving magnetic skyrmion lattice in bulk single-crystalline MnSi under alternating current (AC) using small-angle neutron scattering. A rotation and concomitant broadening of the spot width in the azimuthal direction of the magnetic skyrmion reflections originating from the plastic deformation of the magnetic skyrmion lattice were found only at low AC frequencies [Okuyama et al., Commun. Phys. 2, 79 (2019)], whereas above the threshold AC frequency (ft∼0.12Hz) the rotation was not observed, and the spot width becomes sharper. The observed complex response of the magnetic skyrmion reflections can be explained by the change in dislocation density in the magnetic skyrmion lattice. At frequencies higher than ft, the magnetic skyrmions oscillate removing the dislocations, indicating that the dislocation density is controlled by the AC frequency.

关键词： Magnetic texture Topological defects Chiral magnets Neutron diffraction

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Mass transport in a highly immiscible alloy on extended shear deformation

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Journal of materials science & Technology 2023年第3期134卷 197-208页

作者： Miao Song Jia Liu Xiaolong Ma Qin Pang Matthew J.Olszta Joshua Silverstein Madhusudhan R.Pallaka Peter V.Sushko Suveen N.Mathaudhu Cynthia Powell Arun Devaraj Bharat Gwalani Physical and Computational Sciences Directorate Pacific Northwest National Laboratory902 Battelle BoulevardRichlandWA 99354USA Energy and Environmental Directorate Pacific Northwest National Laboratory902 Battelle BoulevardRichlandWA 99354USA Material Science and Engineering Program University of CaliforniaRiversideCA92521USA Colorado School of Mines 1500 Illinois St.GoldenCO 8040USA Department of Materials Science and Engineering North Carolina State UniversityRaleighNC27695-7907USA State Key Laboratory of Powder Metallurgy Central South Uni-versityChangsha 410083China

Forced mixing to a single-phase or supersaturated solid solution(SSS)and its prerequisite microstructure evolution in immiscible systems has been a focus of research for fundamental science and practical *** the formation of SSS by shear deformation could enable a material design beyond conventional equilibrium microstructure in immiscible ***,a highly immiscible Cu-50 at.%Cr binary alloy(mixing enthalpy of∼20 kJ mol^(−1))was employed to investigate the microstructure evolution and localized tendencies of SSS during severe shear *** results demonstrate the dislocation mediated microstructural refinement process in each phase of the binary alloy and the mechanisms associated with localized solute supersaturation as a function of shear *** grain refinement in the softer Cu phase occurs owing to the strain localization driving the preferential dynamic *** grain refinement of the Cr phase,however,is enabled by the progressive evolution of grain lamination,splitting,and fragmentation as a function of shear *** solute supersaturation is found to be strongly dependent on the local environments that affect the dislocation activity,including the level of microstructure refinement,the interfacial orientation relationship,the mechanical incompatibility,and the localized preferential phase *** initio simulations confirm that it is more favorable to oxidize Cr than Cu at incoherent Cu/Cr interfaces,limiting the mass transport on an incoherent *** results unveil the mechanism underpinning the non-equilibrium mass transport in immiscible systems upon severe deformation that can be applied to produce immiscible alloys with superior mechanical properties.

关键词： Tribology Immiscible alloys Nanostructures Shear deformation Forced mixing Atom probe

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Prediction of Weather Patterns Using Linear Angstrom Model

Prediction of Weather Patterns Using Linear Angstrom Model

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2022 Advances in science and engineering Technology International Conferences, ASET 2022

作者： Aljaghoub, Haya Alashkar, Adnan Alami, Abdul Hai Tawalbeh, Muhammad University of Sharjah Department of Industrail Engineering and Engineering Management Sharjah United Arab Emirates American University of Sharjah Materials Science and Engineering PhD Program Sharjah United Arab Emirates University of Sharjah Department of Sustainable and Renewable Energy Engineering Sharjah United Arab Emirates

ISBN: (纸本)9781665418010

The paper investigates the correlation between solar irradiance and sunlit hours for the city of Sharjah, United Arab Emirates. This correlation is a strong function of the weather conditions, and is vital for the design and operation of solar energy systems. The Angstrom Model is a straightforward tool that establishes a linear relationship where the model parameters b and a (slope and y-intercept, respectively) are evaluated through plotting of experimental measurements. Wind speed and relative humidity are collected to interpret their effect on the quality of incident solar radiation. The model takes into consideration winter and summer months of the year 2021, hence it provides a complete weather pattern for the year. With continuous data logging, the model will be developed to predict the weather patterns of the city of Sharjah. © 2022 IEEE.

关键词： Solar energy

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Measuring 3D Chemistry at 1 nm Resolution with Fused Multi-Modal Electron Tomography

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Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada 2023年第1期29卷 1394-1395页

作者： Schwartz, Jonathan Di, Zichao Wendy Jiang, Yi Cho, Min Gee Qian, Yiwen Gu, Junsi Rozeveld, Steve Ercius, Peter Fessler, Jeffrey A. Xu, Ting Scott, Mary Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI United States Mathematics and Computer Science Division Argonne National Laboratory Lemont IL United States Advanced Photon Source Argonne National Laboratory Lemont IL United States Department of Materials Science and Engineering University of California at Berkeley Berkeley CA United States National Center for Electron Microscopy Lawrence Berkeley National Laboratory Berkeley CA United States Dow Chemical Co. Midland MI United States Department of Electrical Engineering and Computer Science University of Michigan Ann Arbor MI United States Materials Science Division Lawrence Berkeley National Laboratory Berkeley CA United States Applied Physics Program University of Michigan Ann Arbor MI United States

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Microstructural and Interfacial Characteristics of Supersonic/Kinetically Reclaimed 2024al-T3 Substrate Using Cold Sprayed 2024al Deposit

SSRN

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SSRN 2024年

作者： Zhong, Yuan Zhang, Yingpeng Liu, Zhihao Ramachandran, Chidambaram Seshadri Cha, Limei Wang, Qun College of Materials Science and Engineering Hunan University Hunan Changsha410082 China The Material Science and Engineering Program Guangdong Technion Israel Institute of Technology Shantou515063 China Department of Materials Science and Engineering The State University of New York Stony BrookNY11794 2275 United States

This work systematically investigated the microstructure and interfacial characteristics of cold sprayed (CS) 2024Al coating on 2024Al-T3 substrate. Within the internal structure of the layer, recrystallization processes induced by intense stress were seen, resulting in the formation of nanograins with sizes ranging from 30-100 nm, as well as ultrafine grains with sizes ranging from 100-300 nm. Different bonding modes of splat/splat, including mechanical bonding, mechanical interlocking, and metallurgical bonding, have been found at the interface between splat/substrate. There were no apparent pores and gaps between the particles in the mechanical bonding area and between the coating and the substrate. In regions of metallurgical bonding, adiabatic shear instability promoted the occurrence of continuous dynamic recrystallization (CDRX) on the one hand, leading to viscous flow of local materials, which damaged the original splat/substrate bonding surface and generating new bonding surfaces, on the other hand, promoted atomic diffusion between the coating and the substrate, allowing a close lattice match formed at the splat/substrate interface. Therefore, the CS 2024Al coating exhibited excellent comprehensive properties with a porosity level of 0.31±0.09%, a hardness of 143.4 HV0.025, and an adhesion/cohesion strength exceeding 55.5 MPa. These properties were derived from the strong bonding among splats and between the splats and the substrate. © 2024, The Authors. All rights reserved.

关键词： Shear flow

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