A5016143020- Aluminum Alloys Composites Properties
- Metal Forming Simulation Techniques
- Metallurgy and Material Forming
- Magnesium Alloys: Properties and Applications
- Microstructure and mechanical properties
- Aluminum Alloy Microstructure Properties
- Microstructure and Mechanical Properties of Steels
- Metal and Thin Film Mechanics
- Hydrogen Storage and Materials
- Rare-earth and actinide compounds
- Adhesion, Friction, and Surface Interactions
- Advanced Surface Polishing Techniques
- Boron and Carbon Nanomaterials Research
- Advancements in Battery Materials
- Metal Alloys Wear and Properties
- High-Velocity Impact and Material Behavior
- Force Microscopy Techniques and Applications
- Advanced Chemical Physics Studies
- Laser Material Processing Techniques
- Inorganic Chemistry and Materials
- Advanced Battery Materials and Technologies
- Welding Techniques and Residual Stresses
- Laser and Thermal Forming Techniques
- Optical measurement and interference techniques
- Advanced Welding Techniques Analysis
General Motors (United States)
2015-2024
General Motors (Poland)
2010-2023
Harley-Davidson (United States)
2017-2022
Materials Systems (United States)
2003-2022
Mound Laser & Photonics Center (United States)
2012-2014
General Motors (India)
2008-2014
Mitsubishi Corporation (Japan)
2012
California Institute of Technology
2004
Alcoa (United States)
1994-2003
University of Illinois Urbana-Champaign
2000-2001
The mechanism of Li(+) transport through the solid electrolyte interphase (SEI), a passivating film on electrode surfaces, has never been clearly elucidated despite its overwhelming importance to Li-ion battery operation and lifetime. present paper develops multiscale theoretical methodology reveal in SEI film. incorporates boundary conditions first direct diffusion measurements model consisting porous (outer) organic dense (inner) inorganic layers (similar typical films). New experimental...
Density functional theory (DFT) is used to reveal that the polycrystalline Young's modulus of graphite triples as it lithiated . This behavior captured in a linear relationship between and lithium concentration suitable for continuum-scale models aimed at predicting diffusion-induced deformation battery electrode materials. Alternatively, Poisson's ratio concentration-independent. Charge-transfer analyses suggest simultaneous weakening carbon–carbon bonds within basal planes strengthening...
This paper aims to help fill a gap in the literature on Li-ion battery electrode materials due absence of measured elastic constants needed for diffusion induced stress models. By examining results from new first principles density functional theory (DFT) calculations LiCoO2, LiMn2O4, (and their delithiated hosts, CoO2 and MnO2), LixAl alloys, data extant LiFePO4 FePO4), LiTi2O4 Li2Ti2O4), LixSi, LixSn lihtium graphite-interaction-compounds, compelling picture emerges dependency properties...
Understanding and improving Li transport through crystalline Li2CO3, a stable component of the solid electrolyte interphase (SEI) films in Li-ion batteries, is critical to battery rate performance, capacity drop, power loss. Identification dominant diffusion carriers their pathways SEI coated on anode cathode surfaces necessary step toward development methods increase conductivity. In this paper, we identify Li2CO3 over voltage range (0–4.4 V) that includes typical materials by computing...
We have performed a series of ab initio calculations to determine the atomic structure, ideal work adhesion $({\mathcal{W}}_{\mathrm{ad}\mathrm{}}),$ and bonding character $\mathrm{Al}(111)/\ensuremath{\alpha}\ensuremath{-}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}(0001)$ interface. Six candidate interface geometries were considered, including Al O terminations oxide. Minimization Hellman-Feynman forces resulted in substantial changes structure metal near interface, wherein some atoms adopted...
Using a reactive force field (ReaxFF), we investigated the structural, energetic, and adhesion properties, of both solid liquid $\mathrm{Al}/\ensuremath{\alpha}\ensuremath{-}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ interfaces. The ReaxFF was developed solely with ab initio calculations on various phases Al ${\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ Al-O-H clusters. Our computed lattice constants, elastic surface energies, calculated work separation for solid-solid interface agree well earlier...
The core structures of screw and edge dislocations on the basal prism planes in Mg, associated gamma surfaces, were studied using an ab initio method embedded-atom-method interatomic potentials developed by Sun et al Liu al. calculations predict that plane dissociate into partials split 16.7 Å (edge) 6.3 (screw), as compared with 14.3 12.7 (Sun edge), 1.4 screw), dislocation being metastable. In plane, cores are compact all similar, while does not a stable prismatic stress-free conditions....
The strain field of isolated screw and edge dislocation cores in aluminum are calculated using density-functional theory a flexible boundary condition method. Nye tensor density contours differential displacement fields used to accurately bound Shockley partial separation distances. Our results 5--7.5 \AA{} (screw) 7.0--9.5 (edge) eliminate uncertainties resulting from the wide range previous based on Peierls-Nabarro atomistic methods. Favorable agreement predicted with limited experimental...