Results 211 to 220 of about 20,207 (328)

Mechanochemically Disordered Li2Ta2OCl10 Oxyhalide Unlocks Superionic Conductivity (>10 mS.cm−1)

Advanced Energy Materials, EarlyView.
This work presents a new crystalline oxyhalide, Li2Ta2OCl10, built from [Ta2OCl10]2− dimers. The disorder induced by ball‐milling drives the dramatic 5000‐fold increase in ionic conductivity to reach 11 mS.cm−1. The material shows promise as a solid electrolyte for batteries and opens new prospects for the discovery of new dimer‐based compounds ...
Clément Morel, Anshuman Chaupatnaik, Jie Liu, Mingxue Tang, Horyung Ji, Mouna Ben Yahia, Marie‐Liesse Doublet, Tatiana N. Kobernik, Dmitry A. Aksyonov, Artem M. Abakumov, Gwenaëlle Rousse, Jean‐Marie Tarascon   +11 more
wiley   +1 more source

Surface engineering of SnO₂ for improved perovskite/SnO₂ photodetectors. [PDF]

RSC Adv
Cai J, Li G, Ying Y, Li H, Omar AF, Rashid M, Chen M.   +6 more
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Orbital angular momentum-based spatial encryption using polarization-sensitive metasurfaces. [PDF]

Sci Rep
Obaei AM, Hajiahmadi MJ, Soleimani M.
europepmc   +1 more source

Why Physics Still Matters: Improving Machine Learning Prediction of Material Properties With Phonon‐Informed Datasets

Advanced Intelligent Discovery, EarlyView.
Phonons‐informed machine‐learning predictive models are propitious for reproducing thermal effects in computational materials science studies. Machine learning (ML) methods have become powerful tools for predicting material properties with near first‐principles accuracy and vastly reduced computational cost.
Pol Benítez, Cibrán López, Edgardo Saucedo, Teruyasu Mizoguchi, Claudio Cazorla   +4 more
wiley   +1 more source

Advances in Computational and Experimental Approaches to Chemical Short-Range Order Formation in Multi-Principal Element Alloys. [PDF]

Adv Sci (Weinh)
Asle Zaeem M, Liaw PK.
europepmc   +1 more source

The Interoperability Challenge in DFT Workflows Across Implementations

Advanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen, Tushar Singh Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo, Eibar Flores, Hamidreza Hajiyani, Felix Hanke, Juan María García Lastra, Wolfgang Wenzel, Nicola Marzari, Tejs Vegge, Giovanni Pizzi, Ivano E. Castelli   +13 more
wiley   +1 more source

Disentangling cation-polyanion coupling reveals which anion motion dominates cation transport in solid electrolytes. [PDF]

Nat Commun
Li K, Yang J, Zhai Y, Li H.
europepmc   +1 more source

Why Do LES of Langmuir Supercells Not Include Rotation

, 2016
C. Grosch, A. Gargett
semanticscholar   +1 more source

Probing Machine Learning Interatomic Potentials on Ion Transport Properties

Advanced Intelligent Discovery, EarlyView.
We perform a systematic benchmark of six state‐of‐the‐art universal machine learning interatomic potentials on their ability to predict ion transport properties in lithium‐ and sodium‐based superionic conductors relevant to all‐solid‐state batteries.
Ogheneyoma Aghoghovbia, Ming Hu, Adji Bousso Dieng   +2 more
wiley   +1 more source