Structural Evolution Research Articles

Probing Bond Length and Compositional Disorder in β‐(AlxGa1−x)2O3 Alloys Using Extended X‐Ray Absorption Fine Structure Spectroscopy

Local structure of β‐(AlxGa1−x)2O3 alloys with Al contents is determined from extended X‐ray absorption fine structure spectroscopy (EXAFS). A model to fit the EXAFS data for monoclinic β‐(AlxGa1−x)2O3 is suggested to independently determine local structure parameters. An increase in compositional disorder corresponding to the near neighbors (NNs) for lower Al contents establishes that the Al atom does occupy tetrahedron sites in addition octahedron sites even for smaller Al contents. NNs and next‐nearest neighbor (NNN) bond lengths corresponding to tetrahedron and octahedron coordinated gallium (Ga) atoms with surrounding oxygen (O) atoms as well as tetrahedron–tetrahedron/octahedron–octahedron coordinated GaGa atoms on average decrease with Al content up to x = 33.3% and then they saturates with further increase in Al content. However, tetrahedron–octahedron coordinated GaGa atoms move far apart with Al content up to x = 33.3% and then it saturates. The physical picture indicates the creation of tetrahedra and octahedra sublattices locally for β‐(AlxGa1−x)2O3, and their sizes decrease, but they move far apart up to a certain Al content. Thereafter, both saturate. Thus, EXAFS provide a clear insight into the evolution of local structure of β‐(AlxGa1−x)2O3 with Al content, which is useful for better understanding of their physical properties.

Thermal aging behavior and heat resistance mechanism of ultraviolet crosslinked ultra‐high molecular weight polyethylene fiber

AbstractAs advances in heat resistant ultrahigh molecular weight polyethylene (UHMWPE) fiber via ultraviolet (UV) crosslinking, it is worth paying attention to its thermal aging behavior and heat resistance mechanism. UHMWPE fibers in different forms, the fully drawn yarn (FDY) and the UV crosslinked FDY (UVFDY), are subjected to isothermal aging at 135°C. The effects of thermal aging on their surface morphology and mechanical properties are studied and compared initially. The results demonstrate that UVFDY is a kind of a heat‐resistant fiber. Subsequently, to reveal the heat resistance mechanism of UVFDY, its crystalline and orientation structure evolution during thermal aging are further studied. It is indicated that the formation of dense‐packing crystals and disorientation behavior lead to fiber shrink, so that a number of grooves appear on the fiber surface. Since the crosslinked stucture of UVFDY hinders its molecules movement, the crystallization and disorientation behavior of UVFDY are weaker than those of FDY, resulting in UVFDY possesses slighter thermal shrinkage (Ts), fewer grooves and better mechanical properties than those of FDY. Therefore, the heat resistance of the fiber improves effectively after UV crosslinking. This work provides insights into the structure–property relationship of UVFDY during thermal aging, and offers basis data for its application in specific conditions.

Two-dimensional transient contrasting structure evolution in an inhomogeneous media with the advection

The inner transition layer evolution for two-dimensional quasi-linear initial-boundary value problem for the reaction-advection-diffusion equation in an inhomogeneous media with a small parameter within the high order derivatives is considered. Within the framework of the main (zero order) sum of the asymptotic series, the position of the inner transition layer is described by the Hamilton–Jacobi equation. The potential is calculated as an integrated density function of the reaction sources within the limits of the equilibrium levels. The front line of the transition layer evolves in the same way as the constant-eikonal line (the wavefront line in the other words) for the problem of wave propagation in an inhomogeneous medium in short-wave (geometro-optical) asymptotics. The sum of the asymptotic series of zero order and first order is found, the existence gap of a smooth front line, the time of destruction of the contrasting structure are calculated.

Deciphering the structural evolution and real active ingredients of iron oxides in photocatalytic CO2 hydrogenation

Photocatalytic CO2 hydrogenation reactions can produce high-value-added chemicals for industry, solving the environmental problems caused by excessive CO2 emissions. Iron oxides are commonly used in photocatalytic reactions due to their various structures and suitable band gaps. Nevertheless, the structural evolution and real active components during photocatalytic CO2 hydrogenation reaction are rarely studied. Herein, a variety of iron oxides including α-Fe2O3, γ-Fe2O3, Fe3O4, and FeO, were derived from Prussian blue precursors to investigate the CO2 hydrogenation performance, structural evolution and active components. Especially, the typical α-Fe2O3 and γ-Fe2O3 are converted to Fe3O4 during the reaction, while Fe/FexOy remains structurally stable. Meanwhile, it confirmed that Fe3O4 is the main active component for CO production and the formation of hydrocarbons (CH4 and C2–C4) are highly dependent on the Fe/FexOy heterojunctions. The optimal yields of CO, CH4 and C2–C4 hydrocarbons over the best catalyst (FeFe-550) can achieve 4 ​mmol ​g−1 ​h−1, 350 ​μmol ​g−1 ​h−1 and 150 ​μmol ​g−1 ​h−1, respectively, due to its suitable metal/oxide component distribution. This work examines the structural evolution of different iron oxide catalysts in the photocatalytic CO2 hydrogenation reaction, identifies the active components as well as reveals the relationship between components and the products, and offers valuable insights into the efficient utilization of CO2.

Structural evolution and hydrogen storage properties of ScHn− (n = 10–20) clusters

An unbiased Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method combined with density functional theory (DFT) study was adopted to identify the ground state ScHn− (n = 10–20) isomers. We have performed a series of investigation of electronic properties, structural evolution, hydrogen storage properties of ScHn− (n = 10–20) clusters. Using time-dependent (TD-)DFT, the photoelectron spectra (PES) of the low-lying structures of ScHn− clusters have been simulated. adsorption energies of ScHn− (n = 10–20) clusters are found in 2.47 eV-2.65 eV, and all hydrogen atoms are adsorbed on the Sc atom. Studied on the molecular orbitals and chemical bonds of the ScH12− cluster, it is found that the ScH12− cluster are mainly the interaction between the 3d atom orbital of Sc and the 1s atom orbital of H. The present study aims at novel nanomaterials for hydrogen storage.

Systematic investigation of microstructure, distortion, mechanical and thermal properties of NiB and ZrB2-modified 90 W-6Ni-4Co alloys

The present work focuses on the role of NiB and ZrB2 addition on density, structural evolution, mechanical and thermal properties of 90 W-6Ni-4Co (wt%) heavy alloys. The investigated tungsten heavy alloys were sintered at 1485 °C and 1500 °C with a holding time of 75 min in H2 atmosphere. Compared to the base alloy 90 W-6Ni-4Co, the NiB-substituted alloys showed improved densification at both sintering temperatures. An in-depth study of the phase and microstructure of the 1500 °C sintered samples was carried out. X-ray diffraction analysis confirmed the presence of ZrO2 in ZrB2 containing WHAs. Microstructural analysis affirms that ZrB2 incorporation attributes for grain size refinement in sintered alloys. Furthermore, the elephant foot formation in the sintered samples was avoided by incorporating NiB individually or in combination with ZrB2 dispersoids. The distortion parameter (δ) of the samples sintered at 1500 °C was found to be decreased from 24.83 (0 wt% ZrB2) to 6.36 (2 wt% ZrB2). On the other hand, the combined addition of NiB and ZrB2 provides better shape retention with δ=2.82 for the tungsten heavy alloys with 3 wt% NiB and 2 wt% ZrB2. The maximum compressive stress of ~2000 MPa was obtained in the 89 W-6Ni-4Co-1ZrB2 samples. The maximum and minimum bulk hardness of 432 ± 5 HV3 and 365 ± 9 HV3 was obtained for 88 W-3Ni-3NiB-4Co-2ZrB2 and 90 W-6Ni-4Co heavy alloys. The coefficient of thermal expansion of the 90 W-6Ni-4Co alloy was found to be the highest (7.65 × 10−6 /°C), which was reduced to 7.1 × 10−6 /°C and 6.8 × 10−6 /°C with the incorporation of 1 and 2 wt% ZrB2 respectively. W-rich channels were noticed in the microstructure of 1500 °C sintered samples. Overall, W-Ni/NiB-Co-ZrB2 alloys are very effective in enhancing the mechanical properties and distortion behavior compared to W-Ni-Co alloys.

Nanoindentation and relaxation behavior of nitrogen doped zirconium based bulk metallic glass

In this paper, the effect of nitrogen doping on the mechanical properties of Zr-based bulk metallic glasses (BMGs) was studied by nano indentation experiment, and the correlation mechanism between microstructure evolution and mechanical properties was analyzed. The results show that the serrations events exhibited by metallic glasses during nanoindentation are related to the loading rates. With the decreasing loading rate, more obvious serrations events occur in the loading segment, which is attributed to the sufficient time for shear bands to multiply and propagate at low rates. The addition of nitrogen will induce the generation of more flow defects. Compared with BMGs without nitrogen, the nitrogen-doped Zr-based BMGs exhibit more serration events due to introducing more flow defects to form the shear transformation zones (STZs) and subsequently facilitating the shear bands to multiply. The possible relationships between the structural evolution, shear band initiation and propagation, and relaxation behavior of nitrogen doped and non doped metallic glasses were discussed.

Deformation mechanism of high-density polyethylene/liquid paraffin films during stretching

In this study, the deformation mechanism of high-density polyethylene (HDPE)/liquid paraffin (LP) films is systematically investigated. The findings demonstrates that the structural changes are significantly influenced by the LP content. Pure HDPE displays a pronounced cavitation phenomenon, whereas HDPE/LP films deform without cavitation. The yielding mechanism observed in HDPE/LP films is related with the extension of molecular chains and rotation/shearing of the lamellae. At high strains, pure HDPE and LP content lower than 20% form a fibril-like crystal structure. However, samples with LP content exceeding 40% form a highly oriented and periodically arranged fibrillar crystal structure. Last but not least, distinctly different cross-section morphologies are observed after extraction for HDPE/LP films. When LP content is below 20%, the films exhibit a non-porous morphology. When the LP content exceeds 40%, a loose porous morphology is observed after extraction. These findings provide valuable insights into the structural evolution and deformation behavior of HDPE/LP films under mechanical stress.

Structure-sensitive reactivities of O/Cu(1 0 0) studied by in situ NAP-STM

As the reactivities of materials originate essentially from the microstructures presenting on surface, the microscopic insight of structure-sensitive reactivity is crucial to understanding the nature of catalytic reactions. Herein, we have shown that both the structural evolution and the reactivity towards CO of O/Cu(100) exhibit remarkable structural sensitivity. Oxygen adsorbed on Cu(100) readily dissociate to oxygen dimers with gradually transforming to disordered c(2 × 2) structure (DCS). The DCS is further crystallized to missing-row reconstruction (MRR) structure preferentially at step edges prior to the presence of MRR and single-atom-high islands (SAHIs) on terraces. The DCS surrounding SAHI exhibits the highest reactivity towards CO through the enhanced CO adsorption and suitable geometric matching. At higher CO pressure, DCS and MRR react preferentially from step edges, followed by the DCS on terraces. Comparatively, isolated MRR shows unusual inertness due to the lack of microstructure that can trigger an initial reduction.

Constructing quasi‐amorphous cobalt oxyhydroxide nanowires with synergy of anion and cation via ion exchange reconstruction for large-current–density oxygen generation

Deep insight into the synergy between anion and cation aids in the maximization of catalytic activity and the rational exploitation of efficient oxygen-evolving catalysts. However, how to use ion exchange reconstruction to devise highly active and cost-efficient oxygen evolution reaction (OER) catalysts with anion and cation synergies for water electrolysis is rarely reported. Herein, the cobalt triphosphide (CoP3) nanowires are elaborately devised as a component-flexible precatalyst for directing an anodic reconfiguration with Ni cation exchange to construct a highly active and quasi‐amorphous cobalt oxyhydroxide (CoOOH) catalyst integrated with cation (Ni) substitution and oxyanion (PO43-) decoration (denoted by R-(Ni)CoP3). Interestingly, the structural evolution and the Ni cation exchange processes are captured through various in/ex situ techniques. The resultant R-(Ni)CoP3 nanowires display a splendid activity with low overpotentials of 406 and 420 mV to respectively deliver industrial grade current densities of 1000 and 1500 mA cm−2, and an outstanding stability over 300 h at a large current density of 500 mA cm−2, superior to most progressive cobalt-based OER materials and the benchmark IrO2. The combination of theoretical calculations with experimental studies demonstrate that the synergy of cation (Ni) substitution and oxyanion (PO43-) decoration can significantly modulate the electronic states of CoOOH and optimize the adsorption free energy of OER intermediates, thus immensely expediting the kinetics process and enhancing the charge transfer ability and the intrinsic OER activity. This research suggests ion-regulatory reconfiguration as a flexible and changeable strategy to construct various efficient and advanced catalysts for water electrolysis and beyond.

Structural evolution and thermoelectric performance in (GeTe)m(Sb2Te3)n compounds

Exploring the relationship between crystal structure and thermoelectric performance is a pivotal topic in the thermoelectric field. In this study, we have comprehensively investigated the correlation between the structural evolution of (GeTe)m(Sb2Te3)n pseudo-binary system and the thermoelectric properties. The proportion of van der Waals bonds increases with the rising Sb2Te3 content, resulting in an increase in the anisotropy of the electrical conductivity and a decrease in the average sound velocity. Additionally, the cation sites in the crystal lattice of these compounds exhibit a mixed occupancy of Ge/Sb atoms, although the cation sites adjacent to the van der Waals gaps are predominantly occupied by Sb atoms. The ultra-low lattice thermal conductivity of the GST124 and GST147 compounds is mainly attributed to the high concentration of van der Waals bonds and enhanced phonon scattering arising from Ge/Sb mixed cation occupancy and high density of defect structures. The high electrical conductivity combined with the low lattice thermal conductivity enables GST124 and GST147 compounds to achieve a maximum ZT value of 0.56 and 0.57, respectively. Higher thermoelectric performance can be achieved through optimization of the microstructure as well as the carrier concentration.

Ni-rich LiNi0.905Co0.043Al0.052O2 cathode material for high-energy density Li-ion cells: Tuning lithium content, structural evolution, and full-cell performance

Ni-rich LiNi0.905Co0.043Al0.052O2 oxides with the Li excess (x) up to 7 mol.% used in the synthesis are prepared by a facile dry-mixing method. It is shown that the Li/Ni mixing level and crystallite size are dependent on the Li amount, while Al from the precursor acts as a scavenger of the excessive Li. Operando X-ray diffraction (XRD) studies enable explaining differences in the structural evolution of materials exhibiting high and low Li/Ni mixing, especially in the H2↔H3 transition region. Soft X-ray absorption spectroscopy (XAS) studies show differences in the charge state evolution of the surface and bulk Ni. The optimized oxide with the Li excess x = 2 mol.% delivers excellent electrochemical performance, with an initial discharge capacity of 205.5 mAh g−1 at 0.1C, and 91.4% capacity retention after 100 cycles at 1C. The unmodified in any other way cathode material allows achieving the discharge capacity of 178.5 mAh g−1 at the high rate of 5C, and works well in the full-cells.

Structural evolution and rheology of continuous shear-induced dense granular flow in unsteady state

The structural properties of particulate matter can significantly affect the rheology of the system. We report the structural evolution and flow properties of dense granular flows induced by Couette shear and try to reveal the relationship between them. In unidirectional shear, monodisperse particles undergo a transformation from disorder to order. Throughout this continuous process, both the velocity and shear strain rate of the particles experience alterations. By filling with particles of varying polydispersity, the structural potential of the system can be controlled, thereby influencing the extent of structural transformations. The results indicate that the transition in flow characteristics is suppressed as the initial filling in the system approaches from high to low structural potential. The results based on the local volume fraction and relative positions of particles suggest that it is due to the weakening of the structural thinning effect caused by order. We found that both fixed shear paths and more rotatable local structures caused a significant reduction in the contact force to transfer energy. Inertia number and apparent viscosity vary with volume fraction, indicating a transition in dense granular flow after volume fraction φ≳ 0.62, with the onset of significant structural thinning effects. We have revealed the physical mechanisms influencing fluidity from a local structural perspective and established the relationship between fluidity g and φ in the continuous process of unsteady flow.

Synergistic strategy of surface-induced spinel structure and F doping to improve the electrochemical performance of Li-rich cathodes

Li-rich Mn-based materials provide higher capacity than commercial NCM layered materials due to the synergistic redox effect of cations and anions. However, lattice straining and structural collapse caused by the irreversible oxygen release at high voltage range during cycling, which results in severe capacity and voltage decay. Herein, a synergistic strategy of surface-induced spinel structure and F doping is provided to improve the structural stability. The surface spinel structure helps to reduce the structural collapse caused by electrolyte corrosion on the cathode and effectively inhibits voltage decay resulted from structural evolution. The stronger Mn-F bonds are formed by F doping to inhibit migration of transition metal (TM) and induce the uniform deposition of LiF to form the thinner and more stable CEI on the cathode. Accordingly, the designed cathode (LMNO-NF) shows remarkable cycling performance with the capacity retention of 86.68 ​% and voltage retention of 96.6 ​% for 200 cycles at 1C, higher than pristine material (68.76 ​% and 85.75 ​%). Therefore, this simple dual-modification strategy of one-step synthesis is promising for solving the structural evolution and voltage decay of Li-rich Mn-based cathode materials effectively, achieving further commercialization.

Multi-scale study on the mechanical properties of concrete based on crack propagation under hygrothermal coupling

During the long-term service of structures, the environmental temperature and humidity fields can lead to the evolution of the pore structure within concrete materials, thereby affecting changes in mechanical properties. However, the mechanisms of their influence still need further clarification and are challenging to correlate for prediction. Addressing this specific issue, the current study focuses on evaluating 78 cubic concrete specimens with C30 and C40 strength grades. These specimens were subjected to a 95 % humidity environment at temperatures of 40 °C, 60 °C, and 80 °C for durations of 30, 60, and 90 days. The research involved conducting both microstructural and macroscopic mechanical tests to quantify the evolution of internal hydrates, pore structures, and pore distribution, as well as to assess the changes in the macroscopic mechanical properties of the specimens. To accurately predict the process, a multiscale finite element model (FEM) based on the bilinear continuum cohesive damage model was established. This model quantifies the changes in mechanical properties of mesoscopic three-phase concrete due to microcrack evolution under hygrothermal coupling. To facilitate multiscale simulations between the Representative Volume Element (RVE) and macroscopic scale models, relevant subroutines were written using Umath, and parallel computing was employed to reduce the computational burden. For the macroscopic model in this study, a homogenized concrete cube model with dimensions identical to the experimental specimens was selected. The effectiveness of the parallel computational model was validated by comparing and analyzing the simulation results under uniaxial compression with the experimental data. The findings indicate that hygrothermal action leads to the initiation and expansion of microcracks within the concrete, thereby impacting the alteration of its mechanical properties. In addition, the parallel computing-based multiscale FEM can more accurately quantify the typical damage process of crack propagation while reducing the computational load and may provide relatively accurate predictions of the mechanical characteristics of concrete under the influence of hygrothermal coupling, ensuring effective modeling of macroscopic structural specimens in various temperature and humidity environments.

Synergistic effects of mechanochemical activation and selective O-alkylation on the chemical structure and gaseous products evolution during coal flash pyrolysis

Mechanochemical activation offers significant advantages in enhancing the pore structure and active sites of materials, while selective O-alkylation boosts both the homogeneous and heterogeneous reactivity of coal. In this work, mechanochemical activation and selective O-alkylation are synergistically applied to modify pulverized coal. The evolution of the chemical structure was thoroughly characterized using ultimate analysis, Fourier-transform infrared spectroscopy (FTIR), and nuclear magnetic resonance (NMR). Pyrolysis gas chromatography-mass spectrometry (PY-GC-MS) was utilized to investigate the release of crucial gaseous products during the pyrolysis. Additionally, this study focuses on the synergistic effects of mechanochemistry and selective O-alkylation on the chemical structure and pyrolysis characteristics. The results reveal that alkylation boosts the formation of C-O bonds and aliphatic carbon while reducing the presence of aromatic carbon. Moreover, by disrupting intermolecular forces, alkylation induces the fragmentation of expansive aromatic layers into smaller aromatic fragments, thereby generating additional structural defects. Furthermore, the electron transfer process facilitates the conversion of aromatic carbon into aliphatic forms through ring-opening reactions. On the other hand, incorporating alkyl functional groups and initiating ring-opening reactions of aromatic carbons lead to a rise in aliphatic hydrocarbons during the pyrolysis of alkylated coal. However, intensified mechanochemical action hinders the production of aliphatic hydrocarbons. Additionally, during alkylation, the creation of esters and ethers with elevated thermal stability delays the release of oxygen-containing gas products. The findings propose a new pretreatment method for coal utilization, promoting the development of new low-NOx combustion technology.

Relationship of evolution of slip-surface structure in Indian sandstone to changes in friction coefficient for a wide range of slip rates

Although many experimental studies have investigated the frictional properties of sandstone, few of them have considered the evolution of slip-surface structures with changes of friction coefficient over a wide range of slip rates. Here we report the results of rock-on-rock rotary shear experiments on specimens of Indian sandstone at slip rates from 2 × 10−4 to 1 m s−1. The resultant slip behaviors and microscale surface structures indicate two types of dependency on slip rate. At high slip rates (≥5 × 10−1 m s−1), the friction between the sandstone blocks fluctuated markedly and the surfaces of the blocks were intensively worn. At low slip rates (≤1 × 10−1 m s−1), the friction decreased gradually with increasing slip distance and the slip surfaces became reflective. The high slip-rate experiments produced abundant rock fragments (∼10–100 μm diameter), whereas the slip surfaces after low slip-rate experiments were highly polished fault mirrors accompanied by abundant rounded ultrafine grains (∼100 nm diameter). Such slip-rate-dependent evolution of slip-surface structures in Indian sandstone may arise from the relatively low cohesiveness of that rock. This insight may further our understanding of faulting and sliding mechanisms in sandstone near the ground surface.

In situ and ex situ investigation on the product films evolution of pipeline steel under AC interference and high cathodic protection conditions

An in situ Raman measurement set-up coupled with AC interference and CP circuits was developed to provide more intuitive detection data for combined action AC and CP corrosion processes. Combined with XPS, AFM and other ex situ surface analyses and electrochemical tests, the evolution of composition, structure and electrochemical properties of surface film is studied. Initially, a passive film is formed on specimen surface, which undergoes successive redox processes. Eventually, the passive film evolves into magnetite and rust, and hydrogen evolution produces mechanical damage to rust layer. Based on this, the model for the evolution of AC corrosion is constructed.

Exploring Physical Aging in PIM-1 Using Molecular Dynamics

This comprehensive study explored the aging process of PIM-1, a ladder polymer of intrinsic microporosity (PIMs), by applying molecular dynamics simulations for the first time. Through detailed analysis, our work illustrates the evolution of the polymer structure from a loosely packed, less dense state of the pristine polymer to a more tightly packed configuration due to physical aging. For this purpose, a novel Molecular Dynamics (MD) methodology was employed in the process toward equilibration of PIM-1. This structural transition was quantitatively captured by measuring key parameters such as density, fractional free volume (FFV), cohesive energy density (CED), d-spacing, surface area, and gas permeabilities. The simulations demonstrate a noticeable increase in density by approximately 7% in aged PIM-1 compared to a fresh sample. This increase in density is accompanied by a corresponding decrease in FFV, suggesting a more compact molecular arrangement. The impact of these structural changes is evident in the gas transport properties. Permeabilities of all gases tested, He, H2, O2, N2, CO2 and CH4, decreased by 33% to 80%. Moreover, the selectivity of gas pairs like CO2/CH4 and O2/N2 exhibited increasing trends due to aging, as previously reported in experimental work. Structural analysis performed on the fresh and aged structures indicated collapse of free volume over aging, by disappearance of pores larger than ∼6.5 Å. Furthermore, no intrachain rearrangement was observed during physical aging in the ladder PIM-1 structure; rather, the aging resulted in increased interchain packing efficiency. Our methodology can be employed to other PIM architectures, such as polyimides of intrinsic microporosity (PIM-PIs) as well as low-free volume glassy polymers.

Performance prediction and optimization strategy for LNG multistage centrifugal pump based on PSO-LSSVR surrogate model

The Multistage LNG cryogenic submersible pump is one of the crucial power equipment in LNG transport process. However, the high hydraulic losses and low efficiency of this pump make it necessary to optimize the structure of its impeller in order to reduce energy losses. In this study, an optimization strategy based on particle swarm optimization (PSO) and least squares support vector regression (LSSVR) machine is proposed to optimize the structure of impeller. The optimization of the impeller structure with the PSO-LSSVR method increased the head and efficiency of the LNG cryogenic submersible pump by 0.57% and 2.72%, respectively. Comparing the calculation results of PSO-LSSVR method with the CFD results, we found that the relative error between them don’t exceed 3%, which verified the calculation accuracy of the method. Then, an enstrophy dissipation theory is introduced to quantitatively analyze the pump energy loss. Comparing the impellers before and after optimization revealed that the maximum reduction in impeller energy loss was 18%.. The distribution and mechanism of vortex generation inside the impeller were analyzed with the Q-criterion and the relative vortex transport equation. The relative vortex transport equation revealed that the horseshoe vortex structure at the leading edge of the optimized impeller blade was suppressed, and the relative vortex stretching term and the Coriolis force term, which dominate the evolution of the vortex structure, were reduced. This study will provide related reference for the optimal design of Multistage LNG cryogenic submersible pumps.