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Self-Supervised Learning and Prediction of Microstructure Evolution with Recurrent Neural Networks
Kaiqi Yang, Yifan Cao, Youtian Zhang +4
Microstructural evolution is a key aspect of understanding and exploiting the structure-property-performance relation of materials. Modeling microstructure evolution usually relies…
Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
Fei Zhou, Babak Sadigh, Daniel Aberg +2
We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacem…
Universal scaling of the electronic and the elastic energies of small polarons revealed by high-throughput first-principles calculations
Fei Zhou, Babak Sadigh, Daniel Aberg
Formation of self-trapped holes (STH) in a comprehensive list of scintillator materials, including halides and chalcogenides, are studied using an accurate and computationally effi…
Electronic Structure Descriptor for Discovery of Narrow-Band Red-Emitting Phosphors
Zhenbin Wang, Iek-Heng Chu, Fei Zhou +1
Narrow-band red-emitting phosphors are a critical component in phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report th…
Ab-initio prediction of fast non-equilibrium transport of nascent polarons in SrI: A key to high-performance scintillation
Fei Zhou, Babak Sadigh, Paul Erhart +1
The excellent light yield proportionality of europium-doped strontium iodide (SrI:Eu) has resulted in state-of-the-art -ray detectors with remarkably high energy resolution,…
Non-Grotthuss Proton Diffusion Mechanism in Tungsten Oxide Dihydrate from First-Principles Calculations
Hao Lin, Fei Zhou, Chi-Ping Liu +1
Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced prot…