A5003006169- High Entropy Alloys Studies
- High-Temperature Coating Behaviors
- Nuclear Materials and Properties
- Fusion materials and technologies
- Advanced materials and composites
- High Temperature Alloys and Creep
- Advanced Materials Characterization Techniques
- Metal and Thin Film Mechanics
- Nuclear materials and radiation effects
- Nuclear reactor physics and engineering
- Intermetallics and Advanced Alloy Properties
- Additive Manufacturing Materials and Processes
- Glass properties and applications
- Machine Learning in Materials Science
- Ion-surface interactions and analysis
- Advanced ceramic materials synthesis
- Electrocatalysts for Energy Conversion
- Fuel Cells and Related Materials
- Metallurgical and Alloy Processes
City University of Hong Kong
2022-2024
Institute of High Energy Physics
2022
Chinese Academy of Sciences
2022
Sun Yat-sen University
2020-2022
Protonic ceramic electrolysis cell (PCEC) is a promising technique to enable efficient dehydrogenation reactions for producing valuable chemicals, but still limited by the lack of stable electrocatalysts achieve O‐H/C‐H dissociation. In this work, upon high‐throughput first‐principles calculations, Ba(Zr,Co,Fe,M)O3‐based (M represents dopants) perovskite formulated, and oxygen vacancy formation energy ([[EQUATION]]) hydration are taken as two key performance indicators screen potential PCEC...
Protonic ceramic electrolysis cell (PCEC) is a promising technique to enable efficient dehydrogenation reactions for producing valuable chemicals, but still limited by the lack of stable electrocatalysts achieve O‐H/C‐H dissociation. In this work, upon high‐throughput first‐principles calculations, Ba(Zr,Co,Fe,M)O3‐based (M represents dopants) perovskite formulated, and oxygen vacancy formation energy ([[EQUATION]]) hydration are taken as two key performance indicators screen potential PCEC...
Short-range order (SRO) is an important structural characteristic in multiprincipal element alloys (MPEAs) that plays a crucial role their superior mechanical and physical properties. The development of SRO usually tangled with evolution associated diffusion-induced atomic transport, making it challenging to accurately determine the diffusion coefficients MPEAs based on conventional modeling techniques. In this study, we combine machine learning kinetic Monte Carlo compute self-diffusion...
Ordered L12 γ' Ni3Al intermetallics are essential strengthening components to maintain the high strength of Ni-based superalloys and recently developed entropy alloys at elevated temperatures. Under service conditions, structural disorder is usually encountered in these intermetallics, resulting significant loss their functionality. Thus, retaining degree order vital for long-term reliability serviceability. In this study, atomistic simulations rate equation analysis employed highlight a...
Multi-principal element alloys (MPEAs), including high entropy alloys, show exceptional mechanical properties and corrosion resistance. These unusual are mostly attributed to their particular diffusion behaviors, such as sluggish diffusion. However, this phenomenon is still controversial. Although state-of-the-art simulations report that the percolation effect plays a crucial role in triggering binary whether correlation could be generalized broad class of MPEAs unknown. In work, we combine...
Abstract Developing high-performance multicomponent ceramics, which are promising in solving challenges posed by emerging technologies, shows grand difficulties because of the immense compositional space and complex local distortions. In this work, an accurate machine learning (ML) model built upon ab initio database is developed to predict mechanical properties structural distortions transition metal carbides (MTMCs). The MTMCs thoroughly explored well-trained model. Combined with...
Grain boundaries (GBs) in metallic materials are commonly recognized as effective defect sinks. For this reason, extensive efforts have been made to engineer GB structures and densities design highly irradiation-resistant structural over the past decades. Here we show that GBs multi-principal element alloys (MPEAs), which represent a novel material strategy, no longer strong Our conclusions derived from integrated involving simulations at different time spatial scales well experimental...
At present, many experimental fast reactors have adopted alloy nuclear fuels, for example, U-Zr fuels. During the neutron irradiation process, vacancies and hydrogen (H) impurity atoms can both exist in Here, first-principles density functional theory (DFT) is employed to study behaviors of H disordered-γ(U,Zr) as well their impacts on electronic structure mechanical properties. The formation energy solution are calculated. effect migration barrier revealed. atom densities states elastic...
Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish chemically-biased interstitial Fe-Ni concentrated solid solution alloys (CSAs) by combining machine learning (ML) kinetic Monte Carlo (kMC), where ML used to accurately efficiently predict migration energy barriers on-the-fly. The ML-kMC reproduces diffusivity was reported molecular dynamics results at high...
Short-range ordering (SRO) is an important structural characteristic in multiprincipal elemental alloys (MPEAs) that plays a crucial role their superior mechanical and physical properties. The development of SRO usually tangled with diffusion-induced atomic transport, making it challenging to accurately determine the diffusion coefficients MPEAs based on conventional modeling techniques. In this study, we combine machine learning (ML) kinetic Monte Carlo (kMC) compute vacancy-mediated NiCoCr...