1.6k citations · 2.9k across the 9 of their papers we have counts for
9 papers
Machine Learning Moment Tensor Potential for Modelling Dislocation and Fracture in L1-TiAl and D0-TiAl Alloys
Ji Qi, Z. H. Aitken, Qingxiang Pei +7
Dual-phase -TiAl and -TiAl alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughn…
Atomic-scale origin of the low grain-boundary resistance in perovskite solid electrolytes
Tom Lee, Ji Qi, Chaitanya A. Gadre +11
Oxide solid electrolytes (OSEs) have the potential to achieve improved safety and energy density for lithium-ion batteries, but their high grain-boundary (GB) resistance is a gener…
Accelerating Materials Discovery with Bayesian Optimization and Graph Deep Learning
Yunxing Zuo, Mingde Qin, Chi Chen +4
Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equi…
Bridging the Gap Between Simulated and Experimental Ionic Conductivities in Lithium Superionic Conductors
Ji Qi, Swastika Banerjee, Yunxing Zuo +5
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While molecular dynamics…
Learning Properties of Ordered and Disordered Materials from Multi-fidelity Data
Chi Chen, Yunxing Zuo, Weike Ye +2
Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new pa…
Genetic Algorithm-Guided Deep Learning of Grain Boundary Diagrams: Addressing the Challenge of Five Degrees of Freedom
Chongze Hu, Yunxing Zuo, Chi Chen +2
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB prope…
Complex Strengthening Mechanisms in the NbMoTaW Multi-Principal Element Alloy
Xiang-Guo Li, Chi Chen, Hui Zheng +2
Refractory multi-principal element alloys (MPEAs) have exceptional mechanical properties, including high strength-to-weight ratio and fracture toughness, at high temperatures. Here…
A Performance and Cost Assessment of Machine Learning Interatomic Potentials
Yunxing Zuo, Chi Chen, Xiangguo Li +8
Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the d…
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Chi Chen, Weike Ye, Yunxing Zuo +2
Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network…