Wangyu Hu
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View article: Dislocation Transmission Across Tilt Low-Angle Grain Boundaries in BCC Fe: The Role of Elastic Interactions
Dislocation Transmission Across Tilt Low-Angle Grain Boundaries in BCC Fe: The Role of Elastic Interactions Open
Low-angle grain boundaries (LAGBs) are often regarded as penetrable interfaces to dislocation motion, yet recent studies suggest they can also act as strong barriers. The origin of this duality remains debated, particularly regarding the r…
View article: Lipid metabolism and inflammation as key drivers in preterm birth: A comprehensive analysis
Lipid metabolism and inflammation as key drivers in preterm birth: A comprehensive analysis Open
Objective To investigate the alterations in lipid metabolites and circulating inflammatory factors associated with preterm birth, elucidate their interactions, and uncover the underlying pathophysiologic mechanisms. By identifying potentia…
View article: Investigating Thermal Variations in the Adjacent Space of Trees in a Subtropical Zone: From Mobile Measurements and ENVI-met Simulations
Investigating Thermal Variations in the Adjacent Space of Trees in a Subtropical Zone: From Mobile Measurements and ENVI-met Simulations Open
Urban trees are widely regarded as effective solutions for mitigating microclimate. While many studies have explored the cooling benefits of trees, fewer focused on the spatiotemporal characteristics of their thermal effects on adjacent sp…
View article: Active-Spin-State-Derived Descriptor for Hydrogen Evolution Reaction Catalysis
Active-Spin-State-Derived Descriptor for Hydrogen Evolution Reaction Catalysis Open
Spin states are pivotal in modulating the electrocatalytic activity of transition-metal (TM)-based compounds, yet quantitatively evaluating the activity-spin state correlation remains a formidable challenge. Here, we propose an 'activity i…
View article: Intrinsic dipole engineering for enhanced hydrogen evolution of 2D Janus MXenes
Intrinsic dipole engineering for enhanced hydrogen evolution of 2D Janus MXenes Open
Harnessing intrinsic properties to modulate the electronic structure of two-dimensional (2D) materials is essential for clean energy conversion, but challenging. Herein, we demonstrate that tuning intrinsic dipole is an effective strategy …
View article: Atomic insights into the coupled mechanism of oxidation and carburization of iron under supercritical CO2 environment with a new reactive force field
Atomic insights into the coupled mechanism of oxidation and carburization of iron under supercritical CO2 environment with a new reactive force field Open
Structural materials exposed to supercritical carbon dioxide (S-CO2) environment will face serious corrosion failure that presents significant challenges to the durability and safety of materials in critical industrial applications, such a…
View article: Corrosion characteristics and critical corrosion depth model of reinforcement at concrete cover cracking in an electrochemical accelerated corrosion environment
Corrosion characteristics and critical corrosion depth model of reinforcement at concrete cover cracking in an electrochemical accelerated corrosion environment Open
The relationship between corrosion characteristics and electrochemical indicators detected by the half-cell potential method is unclear. In this study, the corrosion characteristics of steel reinforcement exposed to an accelerated corrosiv…
View article: A real-time correction model for carbon emission measurement data and carbon emission factors in coal-fired power plants based on data fusion
A real-time correction model for carbon emission measurement data and carbon emission factors in coal-fired power plants based on data fusion Open
Carbon emissions from coal-fired power plants contribute to approximately half of the total national carbon emissions, making accurate measurement of these emissions essential for achieving the “double carbon”. Currently, the most widely u…
View article: Electronic origin of stability of 2D 1H-phase Janus transition metal dichalcogenides and beyond
Electronic origin of stability of 2D 1H-phase Janus transition metal dichalcogenides and beyond Open
Janus transition metal dichalcogenides (JTMDs) monolayers have emerged as a new paradigm to broaden the family of two-dimensional (2D) materials. Despite numerous theoretical predictions of JTMDs, their experimental realization remains sca…
View article: Modulating dislocation reactions through preferential hydrogen segregation in bcc metals
Modulating dislocation reactions through preferential hydrogen segregation in bcc metals Open
The interaction between dislocations is fundamental to plastic deformation, work hardening, and defect accumulation. While extensive research has focused on the impact of solutes on individual dislocations, how solutes affect dislocation-d…
View article: Doping-free Janus homojunction solar cell with efficiency exceeding 23%
Doping-free Janus homojunction solar cell with efficiency exceeding 23% Open
Photovoltaic solar cell is one of the main renewable energy sources, and its power conversion efficiency (PCE) is improved by employing doping or heterojunction to reduce the photogenerated carrier recombination. Here, we propose a doping-…
View article: Enhancing the Prediction of Glass Dynamics by Incorporating the Direction of Deviation from Equilibrium Positions
Enhancing the Prediction of Glass Dynamics by Incorporating the Direction of Deviation from Equilibrium Positions Open
Elucidating the intricate relationship between the structure and dynamics in the context of the glass transition has been a persistent challenge. Machine learning (ML) has emerged as a pivotal tool, offering novel pathways to predict dynam…
View article: Efficient Implementation of the Binary Common Neighbor Analysis for Platinum-Based Intermetallics
Efficient Implementation of the Binary Common Neighbor Analysis for Platinum-Based Intermetallics Open
The common neighbor analysis (CNA) for binary systems is a powerful method used to identify chemical ordering in intermetallics by unique indices. The capability of binary CNA, however, is largely restricted by the availability of indices …
View article: Atomic perspective on plasticity mechanism of ionic-covalent systems from machine learning molecular dynamics simulations
Atomic perspective on plasticity mechanism of ionic-covalent systems from machine learning molecular dynamics simulations Open
Due to the diversity of atomic bonding, good plasticity is often considered a hallmark characteristic of metals. Novel plastic inorganic semiconductors like α-Ag2S have challenged this conventional thinking, but relevant first-principles c…
View article: Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys
Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys Open
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations, we studied the grain boundary (GB) segregation under different temperatures and Cr concentrations in Ni-Cr alloys with two distinct grain-boundary structures, i.e., Σ5(310)[01…
View article: Studying Plastic Deformation Mechanism in β-Ti-Nb Alloys by Molecular Dynamic Simulations
Studying Plastic Deformation Mechanism in β-Ti-Nb Alloys by Molecular Dynamic Simulations Open
Using molecular dynamics (MD) simulations, the transition of the plastic deformation mechanism of Ti-Nb alloys during the tensile process was studied, and the effects of temperature, Nb composition, and strain rate on the deformation mecha…
View article: Symmetry-breaking-induced giant Stark effect in 2D Janus materials
Symmetry-breaking-induced giant Stark effect in 2D Janus materials Open
Symmetry breaking generally induce exotic physical properties, particularly for low-dimensional materials. Herein we demonstrate that symmetry breaking induces a giant Stark effect in 2D Janus materials using group IV-V monolayers with a f…
View article: The growth mechanism of Co atoms on Cu substrates
The growth mechanism of Co atoms on Cu substrates Open
The growth mechanism of Co atoms on Cu atomic substrates was studied by molecular dynamics simulation with large scale atomic/polar massively parallel simulator (LAMMPS). The embedded atom method (EAM) potential was used to investigate the…
View article: Towards interpreting the thermally activated $β$ dynamics in metallic glass with the structural constraint neural network
Towards interpreting the thermally activated $β$ dynamics in metallic glass with the structural constraint neural network Open
Unraveling the structural factors influencing the dynamics of amorphous solids is crucial. While deep learning aids in navigating these complexities, transparency issues persist. Inspired by the successful application of prototype neural n…