Xingyu Gao
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View article: TENSORMD: Accelerating Molecular Dynamics with a High-Performance Machine Learning Interatomic Potential
TENSORMD: Accelerating Molecular Dynamics with a High-Performance Machine Learning Interatomic Potential Open
View article: Angle-sensitive metamaterial based on one-dimensional electrostatic scanning micro-mirror
Angle-sensitive metamaterial based on one-dimensional electrostatic scanning micro-mirror Open
View article: Game theoretic research on strategies for medical carbon neutrality stakeholders under time delay effects
Game theoretic research on strategies for medical carbon neutrality stakeholders under time delay effects Open
Introduction Carbon emissions from the healthcare sector have drawn increasing attention as global climate change intensifies. Achieving carbon neutrality in healthcare is vital for sustainable development, yet the complexity of stakeholde…
View article: ProME: An integrated computational platform for material properties at extremes and its application in multicomponent alloy design
ProME: An integrated computational platform for material properties at extremes and its application in multicomponent alloy design Open
We have built an integrated computational platform for material properties at extreme conditions, Professional Materials at Extremes (ProME) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures …
View article: Importance of pressure-dependent electronic interactions and magnetic order on pressure-driven insulator-metal transitions in MnO and NiO
Importance of pressure-dependent electronic interactions and magnetic order on pressure-driven insulator-metal transitions in MnO and NiO Open
The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we evalu…
View article: ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design
ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design Open
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures …
View article: TensorMD: Molecular Dynamics Simulation with Ab Initio Accuracy of 50 Billion Atoms
TensorMD: Molecular Dynamics Simulation with Ab Initio Accuracy of 50 Billion Atoms Open
View article: Electrical and thermal conductivity of Mg and typical Mg-Al alloys at high temperature and pressure
Electrical and thermal conductivity of Mg and typical Mg-Al alloys at high temperature and pressure Open
Metallic materials are widely used in the industrial field due to their excellent electrical transport properties and superior thermal dissipation performance. However, experimental measurements of electrical and thermal conductivity under…
View article: Transfer-Enhanced Deep Operator Networks for Solving Partial Differential Equations
Transfer-Enhanced Deep Operator Networks for Solving Partial Differential Equations Open
View article: Marl Based Multi-Agv Self-Organized Dispatching in Personalized Flexible Job Shop
Marl Based Multi-Agv Self-Organized Dispatching in Personalized Flexible Job Shop Open
View article: Htem: High-Throughput Toolkit for Elasticity Modeling
Htem: High-Throughput Toolkit for Elasticity Modeling Open
View article: Elastic properties and their pressure dependence of rare earth metals
Elastic properties and their pressure dependence of rare earth metals Open
Rare earth metals are of significant importance in engineering and technological applications, and their unique f-electron-related behaviors have attracted widespread interest in condensed matter physics. In this work, we investigate the e…
View article: Large language models enabled intelligent microstructure optimization and defects classification of welded titanium alloys
Large language models enabled intelligent microstructure optimization and defects classification of welded titanium alloys Open
The quick developments of artificial intelligence have brought tremendous attractive opportunities and changes to smart welding technology. In the present work, a novel model, ConvNeXt, which incorporates the advantages of convolutional ne…
View article: Smart design A2Zr2O7-type high-entropy oxides through lattice-engineering toughening strategy
Smart design A2Zr2O7-type high-entropy oxides through lattice-engineering toughening strategy Open
The fracture toughness (KIC) of high-entropy oxides (HEOs) is critically important for several applications, but identification and quantification of the toughening mechanisms resulting from lattice-engineering/distortion in HEOs is challe…
View article: Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of $f$-electron metals
Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of $f$-electron metals Open
The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron…
View article: Ultrahigh electromechanical response from competing ferroic orders
Ultrahigh electromechanical response from competing ferroic orders Open
Materials with electromechanical coupling are essential for transducers and acoustic devices as reversible converters between mechanical and electrical energy 1–6 . High electromechanical responses are typically found in materials with str…
View article: Artificial intelligence enabled smart design and manufacturing of advanced materials: The endless Frontier in AI<sup>+</sup> era
Artificial intelligence enabled smart design and manufacturing of advanced materials: The endless Frontier in AI<sup>+</sup> era Open
Future‐oriented Science & Technology (S&T) Strategies trigger the innovative developments of advanced materials, providing an envision to the significant progress of leading‐/cutting‐edge science, engineering, and technologies for the next…
View article: An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking fault energy calculations
An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking fault energy calculations Open
View article: Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT
Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT Open
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional appr…
View article: Benign Preparation of Copper-Based Metal Organic Framework with Metal Center Provided by Different Copper Salts for the Adsorption of Organic Dyes
Benign Preparation of Copper-Based Metal Organic Framework with Metal Center Provided by Different Copper Salts for the Adsorption of Organic Dyes Open
View article: TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core Processors
TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core Processors Open
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with ma…
View article: Nanotube spin defects for omnidirectional magnetic field sensing
Nanotube spin defects for omnidirectional magnetic field sensing Open
Optically addressable spin defects in three-dimensional (3D) crystals and two-dimensional (2D) van der Waals (vdW) materials are revolutionizing nanoscale quantum sensing. Spin defects in one-dimensional (1D) vdW nanotubes will provide uni…
View article: Extend the random-walk shielding-potential viscosity model to hot temperature regime
Extend the random-walk shielding-potential viscosity model to hot temperature regime Open
The transport properties of matter have been widely investigated. In particular, shear viscosity over a wide parameter space is crucial for various applications, such as designing inertial confinement fusion (ICF) targets and determining t…
View article: Revealing the Materials Genome of Superhard High-Entropy Diborides via the Hybrid Data-driven and Knowledge-enabled Model
Revealing the Materials Genome of Superhard High-Entropy Diborides via the Hybrid Data-driven and Knowledge-enabled Model Open
Materials descriptors with multivariate, multiphase and multiscale of a complex system have been treated as the remarkable materials genome, addressing the composition-processing-structure-property-performance (CPSPP) relationships during …
View article: Discovering the Ultralow Thermal Conductive High-Entropy Pyrochlore Oxides Through the Hybrid Knowledge-Assisted Data-Driven Machine Learning
Discovering the Ultralow Thermal Conductive High-Entropy Pyrochlore Oxides Through the Hybrid Knowledge-Assisted Data-Driven Machine Learning Open
Lattice engineering and distortion have been considered one kind of effective strategies discovering advanced materials. The instinct chemical flexibility of high-entropy pyrochlore oxides (HEPOs) motivate/accelerate to tailor the target p…
View article: First-principles study on the electronic structure transition of <i>β</i>-UH3 under high pressure
First-principles study on the electronic structure transition of <i>β</i>-UH3 under high pressure Open
We investigate the electronic properties of stable β-UH3 under high pressure up to 75 GPa within the first-principles DFT + U formalism with pressure-dependent U in a self-consistent calculation, and we find an electronic structure transit…
View article: Random-walk shielding-potential viscosity model for warm dense metals
Random-walk shielding-potential viscosity model for warm dense metals Open
We develop a model, called the "random-walk shielding-potential viscosity model" (RWSP-VM) that introduces the statistics of random-walk ions and the Debye shielding effect to describe the viscosities of warm dense metals. The viscosities …
View article: Melting curve of magnesium up to 460 GPa from <i>ab initio</i> molecular dynamics simulations
Melting curve of magnesium up to 460 GPa from <i>ab initio</i> molecular dynamics simulations Open
Based on ab initio molecular dynamics simulations, we determined the melting curve of magnesium (Mg) up to ∼460 GPa using the solid–liquid coexistence method. Between ∼30 and 100 GPa, our melting curve is noticeably lower than those from s…
View article: Accelerating optimization of IN718 by mapping alloying effects on phase stabilities and mechanical properties using high-throughput calculations
Accelerating optimization of IN718 by mapping alloying effects on phase stabilities and mechanical properties using high-throughput calculations Open
View article: An Adaptive Planewave Method for Electronic Structure Calculations
An Adaptive Planewave Method for Electronic Structure Calculations Open
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy cut…