Ceder Group
@cedergroup
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Computational and Experimental Design of Emerging materials Research (CEDER) Group at @BerkeleyMSE & @BerkeleyLab
Berkeley, CA
Joined June 2016
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🚀 Exciting News! Our A-Lab has revolutionized inorganic materials discovery! Combining ab-initio calculations, historical data from literature, and robotic testing, we're rapidly uncovering new compounds. 🤖
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Joining the A-Lab conversation:
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Announcing our paper on introducing explicit chemical effects in universal ML potentials published at
@NatMachIntell
. CHGNet is pretrained on 10+ years of DFT with 1.5M+ structures, designed to accelerate
#materials
#energy
#sustainability
modeling.
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Two Ceder group alumni receive DOE Early Career Awards, congratulations!
Prof. Wenhao Sun, an assistant professor at the University of Michigan, and Dr. Maria Chan, a scientist at Argonne’s Center for Nanoscale Materials (CNM), received 2020 DOE Early Career Awards
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CHGNet has been selected as the cover of the current issue
@NatMachIntell
.
Announcing our paper on introducing explicit chemical effects in universal ML potentials published at
@NatMachIntell
. CHGNet is pretrained on 10+ years of DFT with 1.5M+ structures, designed to accelerate
#materials
#energy
#sustainability
modeling.
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Please join the upcoming virtual workshop “Machine Learning Potentials - SAFE” July 17-19 11am-3pm EDT. Bowen Deng will present our recent work on CHGNet. The workshop is free and welcome to discuss!
#AI4Science
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We demonstrate Li superionic conductivity in oxides with face-centered cubic anion framework via face-sharing Li configurations & Li over-stoichiometry. This work unlocks the potential of designing Li superionic conductors with vast chemical flexibility.
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We detail the mathematical formalism behind cluster expansions of ionic systems that include charged species. We present state-of-the-art training structure sampling, pre-processing, and structured-sparsity regression algorithms for fitting cluster expansions of ionic materials.
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We uncover one of the mechanisms by which materials become fast Li-ion conductors. Materials that have potential Li sites in close proximity can be turned into an activated diffusion network with very high Li mobility.
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Looking forward to MRS Spring 2023 next week!
Find Ceder Group's talk and meet us at
#S23MRS
!
@Materials_MRS
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Recent achievements, challenges, and opportunities of four important “beyond Li-ion” technologies: Na-ion batteries, K-ion batteries, all-solid-state batteries, and multivalent batteries. Check out in our new published review.
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Computational + experimental works to unveil the secret of soft clay-like Li-superionic conductors for solid-state batteries! 🔋
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We demonstrated local structural distortion in high-entropy materials can effectively promote fast ion transport through a percolating network of connected sites with small energy differences resulting from overlapping site-energy distributions.
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We demonstrated that substituting the labile oxygen with a vacancy is an effective strategy to inhibit oxygen oxidation and reduce transition metal valence, providing a new opportunity for the design of high-performance Li-rich rocksalt cathodes.
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We found that ionic conductivities in amorphous LPS are not strongly affected by the different polyanion building blocks, providing fundamental insights into the governing factors of ionic conductivities in these complex yet technologically important amorphous materials.
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We reveal that the corner-sharing connectivity of the oxide crystal structure framework is found to promote superionic conductivity by providing distorted lithium environment as well as reduced lithium-cation interactions within the framework.
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We confirm that A-Lab successfully made all five MxSb4-xPb4O13 targets through analysis of the XRD patterns.
@Robert_Palgrave
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Congratulations to Kyujung Jun (
@KyuJung_Jun
) and Tina Chen (
@tchen0965
) for receiving MRS Graduate Student Silver Awards!
#F22MRS
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🧪 Discover how various synthesis conditions affect impurity phase formation in BiFeO3 with text-mining:
- Text-mining the literature:
- Combine text mining, in situ characterization, and ab initio calculations:
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CederGroup Youtube channel is available now!
Please check our Youtube channel for the update information, talks and interesting findings!😀
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We computationally investigate partially-disordered, Mn-based spinel materials with ultrahigh rate to find novel, activated 16c/16d internetwork pathways for Li-ions, a mechanistic departure from the migration pathways in disordered rocksalt or stoichiometric spinel materials.
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Thermodynamics or kinetics? In this work, we investigated the synthesis of two-layer sodium metal oxides and rationalize why the observed phase progression proceeds through non-equilibrium three-layered intermediates.
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Wondering how to build a good cluster expansion model? Please check our newest published package (smol): A Python package for cluster expansion and beyond. 😀
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The pursuit of low or even zero-strain electrode materials has received renewed interest as an opportunity to increase the reversible capacity of layered cathodes or to integrate all solid-state electrolytes in composite cathodes.
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Further evidence provided by EDS mapping, one example is shown below (more in the article).
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We computationally identified several physical handles that can influence the volume change of cycling and synthesized two V-Nb Li-excess disordered rocksalt compounds that exhibit zero-strain behavior upon charge and discharge.
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No paddle-well effect! We demonstrate that the enhanced conductivity mainly originates from the weak interaction between Li and BH4 polyanion instead of the typically expected paddle-wheel effect rising from cluster ion rotation.
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We demonstrate a strategy to suppress the two-phase reaction by Li-Mn substitution and introducing over-stoichiometric Li to create Mn disorder. The strategy successfully achieves high energy and power density in Li-Mn-O-F with partial spinel-type order.
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Cation-disordered rocksalt (DRX) is combined well with "high-entropy" concept to improve energy density and rate performance. The high-entropy DRX can greatly suppress the cation short-range order and thus improve Li diffusion in DRX.
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Unlike traditional solid-state Li batteries, disordered cathodes show that Li-transport paths are influenced by the Li and cation disorder & voltage. Can cation disorder be a blessing or a curse for transport? 🤔🔋
Check our recent work
@PhysRevMater
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Congrats to former Ceder Group member
@YingShirleyMeng
and current member
@KyuJung_Jun
for the ECS awards 🎉
Huge congratulations to the Battery Division award winners!!
@ECSorg
#ECS244
John Muldoon,
@KyuJung_Jun
, David Reber,
@YingShirleyMeng
,
@ghobold
,
@McDowell_Lab
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Check out our recent work on Machine Learning + X-ray Diffraction + Automated Lab 👇
Excited to share our recent work in
@Nature_NPJ
, where we show that machine learning can be used to "drive" XRD measurements and identify phases in real time!
Thanks to
@ChrisJBartel
@YanHelenZENG
@delmouha
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Discover the potential of the Li2S-P2S5 system as a Li superionic conductor! We've mapped its crystal structures & phase diagram using advanced calculations, indicating that fast Li diffusion is linked to thermodynamic stability.
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Check out our new preprint on the pretrained machine learning interatomic potential for charge-informed atomistic modeling 👇
Excited to share our recent work on charge-informed machine learning interatomic potential
Highlights:
- Incorporation of electronic degrees of freedom
- Pretrained on > 1.5 M structures
- Insights for charge-informed materials modeling
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We propose an heuristic solution by introducing the L0L2-norm regularization and hierarchy constraints into linear regressions, for the construction of cluster expansions to describe configurational disorder in materials.
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Professor Ceder interviewed on breakthrough DRX technology could make batteries for EV's more sustainable
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We reveal that suppressing Li-filament growth in solid-electrolyte pellets with a relative density exceeding ~95% mitigates the risk of short circuits, providing valuable insights into solid-state batteries' failure modes.
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In modeling a new class of partially disordered, earth-abundant cathode materials, we develop a coupled cluster expansion lattice model with high complexity, spanning quinary, ternary, and binary disorder across three sublattices.
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We used ab-initio modeling and experiments to show that the introduction of an appropriate amount of cation vacancies during synthesis can improve the Li percolation network and thus result in increased discharge capacity and rate performance ab-initio modeling and experiments.
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Precipitation of target materials from water is very sensitive to precursor selection and aqueous electrochemistry (pH & redox potential). We provide a theoretical framework to identify optimal conditions to synthesize targets with experimental validation. Check the paper👇
Now online & open access:
Article by Z Wang, Y Sun,
@drwenhaosun
, G Ceder & coworkers
@BerkeleyMSE
@BerkeleyLab
@IllinoisISE
@ummse
@cedergroup
Optimal thermodynamic conditions to minimize kinetic by-products in aqueous materials synthesis
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We report Ca1.5Ba0.5Si5O3N6 as a potential calcium solid-state conductor and investigate its Ca-ion diffusion by means of ab-initio computations and neutron diffraction.
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We use thermodynamic calculations and in situ characterization (XRD, TEM) to understand and directly observe phase evolution during the formation of the classic high-temperature superconductor, YBCO.
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We recently demonstrate unsupervised text mining of a materials science publication database that is able to accelerate scientific discovery on their own. Find more on
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🔋 Our research unveils the lithium-extraction mechanism in Li6CoO4, promising to combat capacity loss in next-gen anodes! This computational & experimental framework could pave the way for more stable & efficient batteries! 🔬🚀
#BatteryTech
#Cathode
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Here we reveal that voltage hysteresis is related to the collective migration of metal ions and that isolating the migration events from each other by creating partial disorder can create high-capacity reversible cathode materials.
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We demonstrate how replacing bases with frames and thus obtaining redundant representations, allows obtaining accurate and highly sparse expansions with less strict sampling requirement in cluster expansion.
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We propose two methods to perform cluster expansion Monte Carlo sampling in the semigrand-canonical ensemble in the presence of a charge-balance constraint.
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Recent Review on Enabling Data-Driven Materials Research using Natural Language Processing and Information Extraction.
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Interested in multivalent batteries? Check out our recently-published review of multivalent cathode materials.
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We track the structural evolution in the synthesis of a disordered rocksalt at the scale of both the long-range crystal structure and the short-range atomic structure. The electrochemistry can be optimized by suppressing the formation of unfavorable SRO.
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Check our recent published review of "Opportunities and challenges of text mining in materials research"
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Professor Ceder presents on his Materials Theory Award Talk @ MRS. See slides here:
@Materials_MRS
#f16mrs
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We conducted high throughput calculations to understand the synthetic accessibility of NASICON-type materials and demonstrate an efficient paradigm for discovering new complex materials.
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In this work we show for the first time a clear picture of how this happens and what the controlling factors are. We also propose several solutions to reduce/eliminate the dendrites growth caused by internal deposition.
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'Holy grail' for batteries: Solid-state magnesium battery a big step closer via
@BerkeleyLab
@EurekAlert
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Starting from 8:30 AM today, we have 7 talks at
#S23MRS
in the following days. Welcome to our talks and discuss!
Looking forward to MRS Spring 2023 next week!
Find Ceder Group's talk and meet us at
#S23MRS
!
@Materials_MRS
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We demonstrate that the rate capability in a Li-rich cation-disordered rocksalt cathode can be improved by a non-topotactic reaction, which is in contrast to the conventional view that fast Li transport is favoured by perfectly topotactic systems.
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Professor Gerbrand Ceder ranked one of the top 300 most-cited researchers in Materials Science and Engineering.
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Professor Ceder will be doing a Reddit AMA starting at 10am PST! Come ask any questions you have here:
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Increasing Capacity in Disordered Rocksalt Cathodes by Mg Doping
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Check our recent publication: Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram - now published in Journal of Materials Chemistry A
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Professor Ceder presents on Li-excess Batteries @ IMLB Chi. View slides and more info here:
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Read our highly cited 2013 paper about Pymatgen and try our open source code today.
@MaterialsToday
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#coronavirus
#COVID19
Recently Ceder group and collaborators at BerkeleyLab used text mining algorithms to scan hundreds of new papers every day on COVID-19. Please check for more information.
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First-principles study of CaB12H12 as a potential solid-state conductor for Ca - now published in Physical Chemistry Chemical Physics
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Quantifying thermodynamic scale of metastability helps guide comp. materials design & synthesis
@ScienceAdvances
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Machine Learning Tool Could Provide Unexpected Scientific Insights into COVID-19 via
@BerkeleyLab
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Reminder: Bowen Deng will present CHGNet tomorrow (1:00pm to 3:00pm - Session 4). His talk will answer several questions covered in today's discussion (e.g. spin/magnetic state, universal potential, fine-tuning for application, etc.)
Please join the upcoming virtual workshop “Machine Learning Potentials - SAFE” July 17-19 11am-3pm EDT. Bowen Deng will present our recent work on CHGNet. The workshop is free and welcome to discuss!
#AI4Science
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A new thiospinel doubles the capacity of Mg-ion battery cathodes!
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