2025 New's Items

Harnessing Cation Disorder for Enhancing Ionic Conductivity in Lithium Inverse Spinel Halides

Xiaochen Yang
Yu Chen
Grace Wei
Mouhamad Said Diallo
Maxim Avdeev
Han-Ming Hau
Hao Qiu
Huiwen Ji
Gerbrand Ceder
2025

Halides are promising solid-state electrolytes for all-solid-state lithium batteries due to their exceptional oxidation stability, high Li-ion conductivity, and mechanical deformability. However, their practicality is limited by the reliance on rare and expensive metals. This study investigates the Li2MgCl4 inverse spinel system as a cost-effective alternative. Molecular dynamics simulations reveal that lithium disordering at elevated temperatures significantly reduces the activation energy in Li2MgCl...

A practical guide to machine learning interatomic potentials – Status and future

Ryan Jacobs
Dane Morgan
Siamak Attarian
Jun Meng
Chen Shen
Zhenghao Wu
Clare Yijia Xie
Julia H. Yang
Nongnuch Artrith
Benjamin J. Blaiszik
Gerbrand Ceder
Xiang Fu
Jonathan Godwin
Vasant Honavar
Olexandr Isayev
Brandon M. Wood
2025

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is to help such researchers by serving as a practical, accessible guide to the state-of-the-art in MLIPs. This review paper covers a broad range of topics related to MLIPs, including (i) central aspects of how and why MLIPs are enablers of many...

Disordered Rocksalts as High-Energy and Earth-Abundant Li-Ion Cathodes

Han-Ming Hau
Tucker Holstun
Eunryeol Lee
Bernardine L. D. Rinkel
Tara P. Mishra
Max Markuson DiPrince
Rohith Srinivaas Mohanakrishnan
Ethan C. Self
Kristin A. Persson 
Bryan D. McCloskey
Gerbrand Ceder
2025

To address the growing demand for energy and support the shift toward transportation electrification and intermittent renewable energy, there is an urgent need for low-cost, energy-dense electrical storage. Research on Li-ion electrode materials has predominantly focused on ordered materials with well-defined lithium diffusion channels, limiting cathode design to resource-constrained Ni- and Co-based oxides and lower-energy polyanion compounds. Recently, disordered rocksalts with lithium excess (DRX) have demonstrated high capacity and energy density when lithium excess and/or local...

DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials

Kevin Han
Bowen Deng
Amir Barati Farimani
Gerbrand Ceder
2025
Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials (MLIPs) have offered a solution to scale up quantum mechanical calculations. Parallelizing these interatomic potentials across multiple devices poses a challenging, but promising approach to further extending simulation scales to real-world applications. In this work, we present DistMLIP, an efficient distributed inference platform for MLIPs based on zero-...

Mitigating Battery Cell Failure: Role of Ag-Nanoparticle Fillers in Solid Electrolyte Dendrite Suppression

Mouhamad Said Diallo
Tofunmi Ogunfunmi
Xiaochen Yang
Solomon Tolulope Oyakhire
Venkata Sai Avvaru
Mary Cooper Scott
Qingsong Howard Tu
Gerbrand Ceder
2025

The development of solid-state batteries (SSBs) with lithium Li metal anodes holds significant promise for enhancing the energy density and safety of next-generation energy storage systems. However, their commercialization is hindered by challenges related to Li dendrite formation, which can lead to short circuits and battery failure. In this study, the role of Ag nanoparticles embedded within solid electrolytes (SE) is investigated in suppressing dendrite propagation. The results demonstrate that Ag nanoparticles effectively mitigate two key failure mechanisms: (1) dendrite growth...

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

Ronald L. Kam
Luca Binci
Aaron D. Kaplan
Kristin A. Persson 
Nicola Marzari
Gerbrand Ceder
2025

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of Mn3+ in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an ab initio re-examination of the Li-Mn-O rock-salt space, with a focus on...

Tuning Cation (Dis)Order in Cr-Based Li-Excess Oxide Cathode Materials to Improve Li+ Transport Properties

Maciej Mozdzierz
Tucker Holstun
Zijian Cai
Gi-Hyeok Lee
Han-Ming Hau
Xiaochen Yang
Yu Chen
Paweł Czaja
Wanli Yang
Konrad Swierczek
Gerbrand Ceder
2025

Li-excess disordered rocksalts (DRXs) hold promise as next-generation cathodes for Li-ion batteries due to their high capacity and energy density, along with the potential to eliminate the need for Co and Ni. However, due to their low Li+ diffusivity, DRXs need to be pulverized into nanoparticles to achieve high performance. Herein, a new strategy for overcoming this limitation is demonstrated, involving the design of as-synthesized partially disordered oxides with a structure that lies between ordered layered and fully disordered, exhibiting a varying degree of local (dis)order. This...

Origin of enhanced performance when Mn-rich rocksalt cathodes transform to -DRX

Shashwat Anand
Tara P. Mishra
Peichen Zhong
Yunyeong Choi
KyuJung Jun
Tucker Holstun
Gerbrand Ceder
2025

Most Mn-rich cathodes are known to undergo phase transformation into structures resembling spinel-like ordering upon electrochemical cycling. Recently, the irreversible transformation of Ti-containing Mn-rich disordered rock-salt cathodes into a phase — named — with nanoscale spinel-like domains has been shown to increase energy density, capacity retention, and rate capability. However, the nature of the boundaries between domains and their relationship with composition and electrochemistry are not well understood. In this work, we discuss how the transformation into...

Automated electron microscopy sample preparation system

David Milsted
Tara P. Mishra
Lauren N. Walters
Yuxing Fei
Bernardus Rendy
Pragnay Nevatia
Haegyeom Kim
Gerbrand Ceder
2025

The emergence of self-driving laboratories (SDLs) promises to innovate chemistry and materials science by incorporating autonomous systems for experimental design and execution. Advanced material characterization techniques, such as electron microscopy, are crucial for determining the materials synthesized by SDLs, and integrating these techniques into the SDL workflow is of paramount importance. Despite recent advancements, automated preparation of samples for electron microscopy remains challenging due to the specialized and hard-to-replicate human processes involved in powder...

Synthetic Accessibility and Sodium Ion Conductivity of the Na8–xAxP2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework

Lauren N. Walters
Yuxing Fei
Bernardus Rendy
Xiaochen Yang
Mouhamad Diallo
KyuJung Jun
Grace Wei
Matthew J. McDermott
Andrea Giunto
Tara Mishra
Fengyu Shen
David Milsted
May Sabai Oo
Haegyeom Kim
Michael C. Tucker
Gerbrand Ceder
2025

Advancement of solid-state electrolytes (SSEs) for all solid-state batteries typically focuses on modification of a known structural framework to improve conductivity, e.g., cation substitution for an immobile ion or varying the concentration of the mobile ions. Novel frameworks can be disruptive by enabling fast ion conduction aided by different structure and diffusion mechanisms, thereby unlocking optimal conductors with different properties. Herein, we perform a high-throughput survey of a structural framework for sodium ion conduction, Na8–xA...