8 papers · 1 filter
Universal Magnetic Structure Prediction from Atomic Coordinates with Near-Experimental Accuracy
Abhijatmedhi Chotrattanapituk, Ryotaro Okabe, Eunbi Rha +6
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to dete…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Quantum Theory of Functionally Graded Materials
Michael J. Landry, Ryotaro Okabe, Chuliang Fu +1
Functionally graded materials (FGMs) are composites whose composition or microstructure varies continuously in space, producing position-dependent mechanical and functional propert…
Tuning chiral anomaly signature in a Dirac semimetal via fast-ion implantation
Manasi Mandal, Eunbi Rha, Abhijatmedhi Chotrattanapituk +13
CdAs is a prototypical Dirac semimetal that hosts a chiral anomaly and thereby functions as a platform to test high-energy physics hypotheses and to realize energy efficien…
AI-Driven Defect Engineering for Advanced Thermoelectric Materials
Chu-Liang Fu, Mouyang Cheng, Nguyen Tuan Hung +7
Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-off…
AI-driven materials design: a mini-review
Mouyang Cheng, Chu-Liang Fu, Ryotaro Okabe +4
Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techni…