Results 221 to 230 of about 311,562 (267)

Triggered Ferroelectricity in HfO2 From Hybrid Phonons and Higher‐Order Dynamical Charges

Advanced Materials, EarlyView.
We combine first‐principles calculations, LGD theory and group theory to demonstrate the mechanism of hybrid‐triggered ferroelectricity in HfO2${\rm HfO}_2$, enabled by trilinear and quadlinear couplings between stable polar and nonpolar modes. HfO2${\rm HfO}_2$ hosts unconventional interplay between structure modes where substantial contribution to ...
Seongjoo Jung, Turan Birol
wiley   +1 more source

Superionic Amorphous Li2ZrCl6 and Li2HfCl6

Advanced Materials, EarlyView.
Amorphous Li2HfCl6 and L2ZrCl6 are shown to be promising solid‐state electrolytes with predicted ionic conductivities >20 mS·cm−1. Molecular dynamics simulations with machine‐learning force fields reveal that anion vibrations and flexible MCl6 octahedra soften the Li coordination cage and enhance mobility. Correlation between Li‐ion diffusivity and the
Shukai Yao, De‐en Jiang
wiley   +1 more source

Decoding High‐voltage LiCoO2: From Degradation to Stabilization Toward Durable Li‐ion Batteries

Advanced Materials, EarlyView.
This review systematically addresses the degradation mechanisms and stabilization strategies for high‐voltage LiCoO2 cathodes. Key enhancement approaches including foreign‐ion doping, surface modifications, structural design, and electrolyte optimization are critically assessed.
Zezhou Lin, Yiran Ying, Huangxu Li, Yanhao Ren, Tiancheng Liu, Peiyu Hou, Haitao Huang   +6 more
wiley   +1 more source

Generative Models for Crystalline Materials

Advanced Materials, EarlyView.
Generative machine learning models are increasingly used in crystalline materials design. This review outlines major generative approaches and assesses their strengths and limitations. It also examines how generative models can be adapted to practical applications, discusses key experimental considerations for evaluating generated structures, and ...
Houssam Metni, Laura Ruple, Lauren N. Walters, Luca Torresi, Jonas Teufel, Henrik Schopmans, Jona Östreicher, Yumeng Zhang, Marlen Neubert, Yuri Koide, Kevin Steiner, Paul Link, Lukas Bär, Mariana Petrova, Gerbrand Ceder, Pascal Friederich   +15 more
wiley   +1 more source

Phase Diagrams Enable Solid‐State Battery Design

Advanced Materials Interfaces, EarlyView.
Batteries are non‐equilibrium devices with inherent thermodynamic driving forces to react at interfaces, regardless of kinetics or operating conditions. Chemical potential mismatches across interfaces are dissipated via interfacial reactions. In this work, it is illustrated how phase diagrams and chemical potential maps predict degradation pathways but
Nathaniel L. Skeele, Matthias T. Agne
wiley   +1 more source

Developing Computational Thinking to Help Tackle Pandemic Challenges

, 2021
Araya R, Isoda M, van der Molen Morris J.   +2 more
europepmc   +1 more source

Ultrafast Photocatalytic Wettability Switching in Substrate‐Interface Tailored Titanium Dioxide Thin Films

Advanced Materials Interfaces, EarlyView.
This study demonstrates ultrafast photocatalytic wettability switching in TiO2 thin films by tailoring substrate doping and interface oxides. Enhanced switching rates and hemiwicking effects are achieved through optimized material stacks and nanostructuring.
Rucha A. Deshpande, Jesper Navne, David C. B. Nielsen, Mathias Adelmark, Radu Malureanu, Ole Hansen, Rafael Taboryski   +6 more
wiley   +1 more source

Roadmap to Precision 3D Printing of Cellulose: Rheology‐Guided Formulation, Fidelity Assessment, and Application Horizons

Advanced Materials Technologies, EarlyView.
This critical review presents a comprehensive roadmap for the precision 3D printing of cellulose. Quantitative correlations link ink formulation and rheological properties to print fidelity and final material performance. This framework guides the development of advanced functional materials, from biomedical scaffolds to electromagnetic shielding ...
Majed Amini, Hadi Hosseini, Seyyed Alireza Hashemi, Mohammad Arjmand   +3 more
wiley   +1 more source

Advanced Design for Weakly Coupled Resonators by Automatic Active Optimization

Advanced Materials Technologies, EarlyView.
An Automatic Active Optimization (AAO) strategy integrates machine learning predictors and genetic algorithms in a closed‐loop workflow. By iteratively expanding its dataset with new discoveries, AAO overcomes the limits of conventional methods. This approach finds superior microstructural designs beyond the initial sample space. We demonstrate this on
Wei Yue, Yuan Gao, Fanping Sui, Jason Wang, Megan Teng, Peggy Tsao, Huicong Deng, Yande Peng, Liwei Lin   +8 more
wiley   +1 more source

Lattice Structures for Bone Replacement: The Intersection of Bone Biomechanics, Lattice Design, and Additive Manufacturing

Advanced Materials Technologies, EarlyView.
This review outlines how understanding bone's biology, hierarchical architecture, and mechanical anisotropy informs the design of lattice structures that replicate bone morphology and mechanical behavior. Additive manufacturing enables the fabrication of orthopedic implants that incorporate such structures using a range of engineering materials ...
Stylianos Kechagias, Maxwell J. Munford, Frederik C.H. Masure, Richard J. van Arkel, Reece N Oosterbeek   +4 more
wiley   +1 more source