5 papers
Generative design of inorganic materials
Jose Recatala-Gomez, Haiwen Dai, Zhu Ruiming +9
Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are ef…
Dis-GEN: Disordered crystal structure generation
Martin Hoffmann Petersen, Ruiming Zhu, Haiwen Dai +6
A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a resu…
Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides
Haiwen Dai, Matthew J. McDermott, Andy Paul Chen +19
Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and…
Direct Joule-Heated Non-Equilibrium Synthesis Enables High Performing Thermoelectrics
Chenguang Zhang, Jose Recatala-Gomez, Zainul Aabdin +20
High-throughput synthesis of bulk inorganic materials is crucial for accelerating functional materials discovery but is hindered by slow, energy-intensive solid-state methods. We i…
Exploring material compositions for synthesis using oxidation states
Maung Thway, Andy Paul Chen, Haiwen Dai +9
Recent advances in machine learning techniques have made it possible to use high-throughput screening to identify novel materials with specific properties. However, the large numbe…