8 papers
Data-model Coevolution as the Architectural Principle for AI-Native Materials Databases
Fengyu Xie, Ruoyu Wang, Taoyuze Lv +3
AI-native approaches are reshaping computational materials discovery into iterative data-model coevolution cycles. However, most existing materials databases remain fundamentally d…
Pre-training, fine-tuning, and distillation (PFD): Automatically generating machine learning force fields from universal models
Ruoyu Wang, Yuxiang Gao, Hongyu Wu +1
Universal force fields generalizable across the periodic table represent a new trend in computational materials science. However, the applications of universal force fields in mate…
Mechanism of Anisotropic Crystallization and Phase Transitions under Van der Waals Squeezing
Yuxiang Gao, Zhicheng Zhong
Mechanical confinement strategies, such as van der Waals (vdW) squeezing, have emerged as promising routes for synthesizing non-vdW two-dimensional (2D) layers, surprisingly yieldi…
Uncovering coupled ionic-polaronic dynamics and interfacial enhancement in LiFePO
Fengyu Xie, Yuxiang Gao, Ruoyu Wang +1
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics r…
T-MSD: An improved method for ionic diffusion coefficient calculation from molecular dynamics
Yuxiang Gao, Xiaodong Cao, Zhicheng Zhong
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculati…
Undamped Soliton-like Domain Wall Motion in Sliding Ferroelectrics
Yubai Shi, Yuxiang Gao, Ri He +3
Sliding ferroelectricity in bilayer van der Waals materials exhibits ultrafast switching speed and fatigue resistance during the polarization switching, offering an avenue for the…