3 papers
cond-mat.mtrl-sci2026
Building a physics-aware AI ecosystem for solid-state hydrogen storage materials
Seong-Hoon Jang, Yiwen Yao, Chuanyu Liu +66
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evo…
cond-mat.mtrl-sci2025
Short-Range Order and LiTM Probability Maps for Disordered Rocksalt Cathodes
Tzu-chen Liu, Steven B. Torrisi, Chris Wolverton
Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li tetrahedron clusters in disordered rocksalt (DRX) cat…
cond-mat.mtrl-sci2025
Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
Tzu-chen Liu, Dale Gaines, Hyungjun Kim +3
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials.…