5 papers
Collective dipole effects amplify field-driven ion transport in amorphous LiPO
Haruka Doyu, Anh Khoa Augustin Lu, Satoshi Watanabe
Amorphous solid electrolytes often outperform their crystalline counterparts, but how disorder shapes ionic transport under strong electric fields is poorly understood. We use mole…
Dynamic Kinetic Evaluation Favors Compositionally Diverse Multicomponent Alloy Nanoparticles for Hydrogen Evolution
Koki Otsuka, Anh Khoa Augustin Lu, Koji Shimizu +1
High-entropy alloy (HEA) nanoparticles offer chemically diverse catalytic sites, but identifying optimal compositions across their large design space remains challenging. We develo…
SevenNet-Polar for MultiTask Prediction of Energy, Forces, Stress, and Born Effective Charges: Development and Application to ZrO, LiPO, and Perovskites
Anh Khoa Augustin Lu, Shungo Arai, Yutack Park +3
Accurate prediction of the Born effective charge (BEC) tensor is crucial for modeling materials under electric fields but remains computationally expensive. To bridge this gap, we…
Adaptable Method for Crystal Design across Diverse Constraints and Objectives with Pretrained Property Predictors
Akihiro Fujii, Yoshitaka Ushiku, Koji Shimizu +2
Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics. Practical design must satisfy multiple properties and physical con…
A Straightforward Gradient-Based Approach for High-Tc Superconductor Design: Leveraging Domain Knowledge via Adaptive Constraints
Akihiro Fujii, Anh Khoa Augustin Lu, Koji Shimizu +1
Materials design aims to discover novel compounds with desired properties. However, prevailing strategies face critical trade-offs. Conventional element-substitution approaches rea…