Chaoping Liang
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View article: Theoretical Screening for Electronic and Solvation Characteristics of Common Molecules as Electrolyte Additives and Co‐Solvents for Alkali Metal Batteries
Theoretical Screening for Electronic and Solvation Characteristics of Common Molecules as Electrolyte Additives and Co‐Solvents for Alkali Metal Batteries Open
This study employs semiempirical molecular orbital methods to evaluate the electronic and solvation characteristics of five common molecules as electrolyte additives and co‐solvents for alkali metal batteries. The highest occupied molecula…
View article: Effects of alloying elements on the solubility, diffusivity, and permeability of hydrogen in TiC from first-principles calculation
Effects of alloying elements on the solubility, diffusivity, and permeability of hydrogen in TiC from first-principles calculation Open
First-principles calculations were utilized to explore the effects of Zr, Nb, Ta, and W on the solubility, diffusivity, and permeability of hydrogen in TiC. It is found that the trigonal site of H in TiC, which is encircled by three Ti ato…
View article: Influence of crystallographic orientations and nanovoid on the plastic mechanism and damage behavior of single-crystal tungsten under shock
Influence of crystallographic orientations and nanovoid on the plastic mechanism and damage behavior of single-crystal tungsten under shock Open
In this work, we investigated the shock response of single-crystal tungsten with pre-existing voids using nonequilibrium molecular dynamics simulations, considering four crystallographic orientations ([100], [110], [111], and [112]). The r…
View article: Ferroelectric Dipoles Tailoring Solid‐Electrolyte‐Interphase Chemistry to Enable Reversible Lithium Metal Batteries
Ferroelectric Dipoles Tailoring Solid‐Electrolyte‐Interphase Chemistry to Enable Reversible Lithium Metal Batteries Open
Solid‐electrolyte interphase (SEI) plays a decisive role in building reliable Li metal batteries. However, the scarcity of anions in Helmholtz layer (HL) caused by electrostatic repulsion usually leads to the inferior SEI derived from solv…
View article: Ferroelectric Dipoles Tailoring Solid‐Electrolyte‐Interphase Chemistry to Enable Reversible Lithium Metal Batteries
Ferroelectric Dipoles Tailoring Solid‐Electrolyte‐Interphase Chemistry to Enable Reversible Lithium Metal Batteries Open
Solid‐electrolyte interphase (SEI) plays a decisive role in building reliable Li metal batteries. However, the scarcity of anions in Helmholtz layer (HL) caused by electrostatic repulsion usually leads to the inferior SEI derived from solv…
View article: Effect of Atomic Ordering on Phase Stability and Elastic Properties of Pd-Ag Alloys
Effect of Atomic Ordering on Phase Stability and Elastic Properties of Pd-Ag Alloys Open
Palladium (Pd) and its alloys, renowned for their good corrosion resistance, catalytic efficiency, and hydrogen affinity, find extensive use in various industrial applications. However, the susceptibility of pure Pd to hydrogen embrittleme…
View article: Unraveling L12 Al3X (X=Ti, Zr, Hf) nano-precipitate evolution in aluminum alloys via multi-scale diffusion simulation
Unraveling L12 Al3X (X=Ti, Zr, Hf) nano-precipitate evolution in aluminum alloys via multi-scale diffusion simulation Open
The evolution of L12 Al3X (X = Ti, Zr, Hf) nano-precipitates in Al-X alloys was studied by multi-scale diffusion simulation using a combination of first principles calculation and finite element method. The results show that the diffusion …
View article: Alloying effects of Zr, Nb, Ta, and W on thermodynamic and mechanical properties of TiC based on first-principles calculation
Alloying effects of Zr, Nb, Ta, and W on thermodynamic and mechanical properties of TiC based on first-principles calculation Open
First-principles calculation has been used to study the temperature-dependent thermodynamic and mechanical properties of TiC with additions of transition metal elements through the combination of quasi-harmonic Debye model and thermal elec…
View article: Electrically Coupled Electrolyte Engineering Enables High Interfacial Stability for High‐Voltage Sodium‐Ion Batteries
Electrically Coupled Electrolyte Engineering Enables High Interfacial Stability for High‐Voltage Sodium‐Ion Batteries Open
Sodium‐ion batteries (SIBs) suffer from severe capacity decay as the harmful substances caused by the violent decomposition of electrolyte under high voltages continue to erode the cathodes. Therefore, the design of high‐voltage electrolyt…
View article: Research on hot isostatic pressing sintering behavior of 90W–Ni–Fe–Cu alloy
Research on hot isostatic pressing sintering behavior of 90W–Ni–Fe–Cu alloy Open
In order to understand the underlying material evolution during liquid phase sintering (LPS) process in hot isostatic pressing process (HIP), microstructure and mechanical properties of 90 W–Ni–Fe–Cu alloys fabricated at 1400 °C/150 MPa ar…
View article: Effect of Mo Oxides on the Phase Composition and Characteristics of Mo-10Re Pre-Alloyed Powders Co-Reduced with NH4ReO4
Effect of Mo Oxides on the Phase Composition and Characteristics of Mo-10Re Pre-Alloyed Powders Co-Reduced with NH4ReO4 Open
Mo-Re pre-alloyed powders are crucial raw materials in fabricating Mo-Re alloys, and their properties can significantly impact the properties of the resulting alloys. The powders are usually produced by the co-reduction of a mixture of Mo …
View article: First-principles calculation of various phase transition in Al–Sc system
First-principles calculation of various phase transition in Al–Sc system Open
Sc as one of the most important microalloying elements in advanced Al alloys has gained tremendous attentions in recent years. The newly identified Sc-rich clusters demonstrate new strengthening effect in Al alloys and thus entail a compre…
View article: Evaluation of phase relationship in W-Fe-C ternary system through symmetry principles and first-principles calculation
Evaluation of phase relationship in W-Fe-C ternary system through symmetry principles and first-principles calculation Open
Solid state phase reactions are complicated and sometimes a black box because of the copious reactants and versatile pathways. In this work, the phase relationship in W-Fe-C ternary system is systematically studied by means of the symmetry…
View article: Effect of Laser Energy Density on the Microstructure and Microhardness of Inconel 718 Alloy Fabricated by Selective Laser Melting
Effect of Laser Energy Density on the Microstructure and Microhardness of Inconel 718 Alloy Fabricated by Selective Laser Melting Open
This work focused on the effects of laser energy density on the relative density, microstructure, and microhardness of Inconel 718 alloy manufactured by selective laser melting (SLM). The microstructural architectures, element segregation …