Zi‐Kui Liu
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View article: Exploiting Function-Family Structure in Analog Circuit Optimization
Exploiting Function-Family Structure in Analog Circuit Optimization Open
Analog circuit optimization is typically framed as black-box search over arbitrary smooth functions, yet device physics constrains performance mappings to structured families: exponential device laws, rational transfer functions, and regim…
View article: Designing 2D Wide Bandgap Semiconductor B12X2H6 (X=O, S) Based on Aromatic Icosahedral B12
Designing 2D Wide Bandgap Semiconductor B12X2H6 (X=O, S) Based on Aromatic Icosahedral B12 Open
Constructing two-dimensional (2D) novel materials using superatoms as building blocks is currently a highly promising research field. In this study, by employing an oxidation strategy and based on first-principles calculations, we successf…
View article: Revising the theory of cross phenomena
Revising the theory of cross phenomena Open
In the present paper, the theory of cross phenomena (TCP) proposed by the present author is revised by starting from the first law of thermodynamics instead of the combined law of thermodynamics in the previous publication because the pote…
View article: Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics
Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics Open
Transparent ferroelectrics with high linear electro-optic (EO) coefficients are critical for advanced electro-optical devices. However, achieving optical transparency in ferroelectric ceramics remains challenging due to visible light scatt…
View article: Learning Domain-Robust Bioacoustic Representations for Mosquito Species Classification with Contrastive Learning and Distribution Alignment
Learning Domain-Robust Bioacoustic Representations for Mosquito Species Classification with Contrastive Learning and Distribution Alignment Open
We utilize mosquito audio datasets recorded in four different countries and multiple regions to create a multi-domain mosquito dataset comprising of eight species: An Arabiensis,Culex Pipiens, Ae Aegypti, An Funestus, An Squamosus, An cous…
View article: A hybrid calorimetry-simulation model of mixing enthalpy for molten salt
A hybrid calorimetry-simulation model of mixing enthalpy for molten salt Open
View article: InfoAgent: Advancing Autonomous Information-Seeking Agents
InfoAgent: Advancing Autonomous Information-Seeking Agents Open
Building Large Language Model agents that expand their capabilities by interacting with external tools represents a new frontier in AI research and applications. In this paper, we introduce InfoAgent, a deep research agent powered by an in…
View article: Laser direct writing and doping of single-crystal silicon using liquid silanes
Laser direct writing and doping of single-crystal silicon using liquid silanes Open
Laser direct writing is a highly promising method for material fabrication due to its simplicity, design flexibility, and ability to create complex structures that are difficult to achieve with conventional etching techniques. However, des…
View article: Temperature-Dependent Mechanical Properties of Ni-Based Concentrated Alloys: Insights from First-Principles Calculations
Temperature-Dependent Mechanical Properties of Ni-Based Concentrated Alloys: Insights from First-Principles Calculations Open
The present work focuses on predicting temperature-dependent mechanical properties of Ni-based concentrated alloys Ni 18 Cr 10 Co 10 Fe 6 M 4 (abbreviated by X 44 M 4 , with M = Al, V, Mn, Fe, Nb, Mo, and W) using density functional theory…
View article: Revisiting the First, Second and Combined Laws of Thermodynamics
Revisiting the First, Second and Combined Laws of Thermodynamics Open
The present study revisits the first, second, and combined laws of thermodynamics by introducing partial internal energy in the first law, entropy production and partial entropy in entropy change, and partial volume in the context of work …
View article: Thermodynamic modeling of binaries in Cr-Fe-Mo-Nb-Ni supported by first-principles calculations
Thermodynamic modeling of binaries in Cr-Fe-Mo-Nb-Ni supported by first-principles calculations Open
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the topologi…
View article: Revealing symmetry-broken superconducting configurations by density functional theory
Revealing symmetry-broken superconducting configurations by density functional theory Open
A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC…
View article: Revealing symmetry-broken superconducting configurations by density functional theory
Revealing symmetry-broken superconducting configurations by density functional theory Open
A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC…
View article: AMMap tool for additive manufacturing design, alloy discovery, and path planning
AMMap tool for additive manufacturing design, alloy discovery, and path planning Open
Compositionally complex materials (CCMs), such as functionally graded materials (FGMs) made by additive manufacturing (AM) often form undesired phases or cracks, negatively affecting the build. Equilibrium thermodynamic calculations and so…
View article: Correction: On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics
Correction: On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics Open
View article: Revisiting the First, Second and Combined Laws of Thermodynamics
Revisiting the First, Second and Combined Laws of Thermodynamics Open
First, Second and Combined Laws of Thermodynamics are revised in terms of entropy change, partial entropy, partial volume, and chemical potential.
View article: Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts Open
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach …
View article: ZENN: A Thermodynamics-Inspired Computational Framework for Heterogeneous Data-Driven Modeling
ZENN: A Thermodynamics-Inspired Computational Framework for Heterogeneous Data-Driven Modeling Open
Traditional entropy-based methods - such as cross-entropy loss in classification problems - have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligenc…
View article: Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation Open
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from first-principles calculations, a comprehensive tool and databas…
View article: Nickel‐Catalyzed Hydrogenation of Enamides and Quinolines via Photoinduced Hydrogen Atom Transfer
Nickel‐Catalyzed Hydrogenation of Enamides and Quinolines via Photoinduced Hydrogen Atom Transfer Open
Comprehensive Summary Radical hydrogenation facilitated by metal (Fe, Co, Mn, etc .) hydride‐mediated hydrogen atom transfer ( m HAT) has emerged as a powerful technique in organic synthesis. However, nickel‐hydride (NiH) catalyzed radical…
View article: Rapid Learning in Constrained Minimax Games with Negative Momentum
Rapid Learning in Constrained Minimax Games with Negative Momentum Open
In this paper, we delve into the utilization of the negative momentum technique in constrained minimax games. From an intuitive mechanical standpoint, we introduce a novel framework for momentum buffer updating, which extends the findings …
View article: AMMap Tool for Additive Manufacturing Design, Alloy Discovery, and Path Planning
AMMap Tool for Additive Manufacturing Design, Alloy Discovery, and Path Planning Open
Compositionally complex materials (CCMs), such as functionally graded materials (FGMs) made by additive manufacturing (AM) often form undesired phases or cracks, negatively affecting the build. Equilibrium thermodynamic calculations and so…
View article: Dual‐Functional High‐Entropy Polymer Exhibiting Giant Cross‐Energy Couplings at Low Fields
Dual‐Functional High‐Entropy Polymer Exhibiting Giant Cross‐Energy Couplings at Low Fields Open
A key component of cooling devices is the transfer of entropy from the cold load to heat sink. An electrocaloric (EC) polymer capable of generating both large electrocaloric effect (ECE) and substantial electroactuation can enable EC cooli…
View article: Generalized approach for rapid entropy calculation of liquids and solids
Generalized approach for rapid entropy calculation of liquids and solids Open
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is co…
View article: Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning
Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning Open
X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and be…
View article: Effect of anisotropic Peierls barrier on the evolution of discrete dislocation networks in Ni
Effect of anisotropic Peierls barrier on the evolution of discrete dislocation networks in Ni Open
Over low and intermediate strain rates, plasticity in face centered cubic (FCC) metals is governed by the glide of dislocations, which manifest as complex networks that evolve with strain. Considering the elastic anisotropy of FCC metals, …
View article: Temperature-Dependent Thermodynamic Properties of Crnbo4 and Crtao4 by First-Principles Calculations
Temperature-Dependent Thermodynamic Properties of Crnbo4 and Crtao4 by First-Principles Calculations Open
View article: Theoretical design of two-dimensional borophene based on icosahedral B12 as building blocks
Theoretical design of two-dimensional borophene based on icosahedral B12 as building blocks Open
View article: Rapid Learning in Constrained Minimax Games with Negative Momentum
Rapid Learning in Constrained Minimax Games with Negative Momentum Open
In this paper, we delve into the utilization of the negative momentum technique in constrained minimax games. From an intuitive mechanical standpoint, we introduce a novel framework for momentum buffer updating, which extends the findings …
View article: Thermodynamics and transport in molten chloride salts and their mixtures
Thermodynamics and transport in molten chloride salts and their mixtures Open
Relationship between thermophysical properties and phonon mean free path. Heat capacity, viscosity, and thermal conductivity in ionic liquids decrease as mean free path decreases and dynamics become less “solid-like” and collect motion dim…