Migration Energy Research Articles

Cation reactivity inhibits perovskite degradation in efficient and stable solar modules.

Perovskite solar modules (PSMs) show outstanding power conversion efficiencies (PCEs), but long-term operational stability remains problematic. We show that incorporating N,N-dimethylmethyleneiminium chloride into the perovskite precursor solution formed dimethylammonium cation and that previously unobserved methyl tetrahydrotriazinium ([MTTZ]+) cation effectively improved perovskite film. The in situ formation of [MTTZ]+ cation increased the formation energy of iodine vacancies and enhanced the migration energy barrier of iodide and cesium ions, which suppressed nonradiative recombination, thermal decomposition, and phase segregation processes. The optimized PSMs achieved a record (certified) PCE of 23.2% with an aperture area of 27.2 cm2, with a stabilized PCE of 23.0%. The encapsulated PSM retained 87.0% of its initial PCE after ~1900 hours of maximum power point tracking at 85°C and 85% relative humidity under 1.0-sun illumination.

The calculated voyage: benchmarking optimal strategies and consumptions in the Japanese eel’s spawning migration

Eels migrate along largely unknown routes to their spawning ground. By coupling Zermelo’s navigation solution and data from the Japan Coastal Ocean Predictability Experiment 2 (JCOPE2M), we simulated a range of seasonal scenarios, swimming speeds, and swimming depths to predict paths that minimize migration duration and energy cost. Our simulations predict a trade-off between migration duration and energy cost. Given that eels do not refuel during their migration, our simulations suggest eels should travel at speeds of 0.4–0.6 body-length per second to retain enough energy reserves for reproduction. For real eels without full information of the ocean currents, they cannot optimize their migration in strong surface currents, thus when swimming at slow swimming speeds, they should swim at depths of 200 m or greater. Eels swimming near the surface are also influenced by seasonal factors, however, migrating at greater depths mitigates these effects. While greater depths present more favorable flow conditions, water temperature may become increasingly unfavorable, dropping near or below 5 °C. Our results serve as a benchmark, demonstrating the complex interplay between swimming speed, depth, seasonal factors, migration time, and energy consumption, to comprehend the migratory behaviors of Japanese eels and other migratory fish.

Optimized Design of Quinary High-Entropy Transition Metal Carbide Ceramics Based on First Principles

In this paper, we developed models for 21 quinary high-entropy transition metal carbide ceramics (HETMCCs), composed of carbon and the transition metals Ti, Zr, Mo, V, Nb, W, and Ta, employing the Special Quasirandom Structures (SQS) method. We investigated how the transition metal elements influence lattice distortion, mixing enthalpy, Gibbs free energy of mixing, and the electronic structure of the systems through first-principles calculations. The calculations show that 21 systems can form a stable single phase, among which (TiMoVNbTa)C5, (ZrMoNbWTa)C5, and (MoVNbWTa)C5 exhibit superior stability. The formation energy and migration energy of carbon vacancies in systems with strong single-phase stability were calculated to predict their radiation resistance. The formation energy of carbon vacancies is closely related to the types of surrounding transition metal elements, with values ranging between the maximum and minimum formation energies observed in binary transition metal carbides (TMCs). The range of migration energy for carbon vacancies is wider than that observed in TMCs, which can hinder their long-range migration and enhance the radiation resistance of the materials.

Memristive Artificial Synapses Based on Brownmillerite for Endurable Weight Modulation.

Exploring a computing paradigm that blends memory and computation functions is essential for artificial synapses. While memristors for artificial synapses are widely studied due to their energy-efficient structures, random filament conduction in general memristors makes them less preferred for endurability in long-term synaptic modulation. Herein, the topotactic phase transition (TPT) in brownmillerite-phased (110)-SrCoO2.5 (SCO2.5) is harnessed to enhance the reversibility of oxygen ion migration through 1-D oxygen vacancy channels. By employing a heteroepitaxial structured 2-terminal configuration of Au/SCO2.5/SrRuO3/SrTiO3, the brownmillerite SCO2.5-based synapse artificial synapses are exploited. Demonstration of the TPT behavior is corroborated by comparing oxygen migration energy by density-functional theory calculations and experimental results, and by monitoring the voltage pulse-induced peak shift in the Raman spectra of SCO2.5. With the voltage pulse-driven TPT behaviors, it is reliably characterized by linear, symmetric, and endurable long-term potentiation and depression performances. Notably, the durability of the TPT-based weight control mechanism is demonstrated by achieving consistent and noise-free weight updates over 32 000 iterations across 640 cycles. Furthermore, learning performances based on deep neural networks and convolutional neural networks on various image datasets yielded very high recognition accuracy. The work offers valuable insights into designing memristive synapses that enable reliable weight updates in neural networks.

Structural stability and enhanced electrochemical performance of Co-free Li-rich layered Mn-based Li1.2Mn0.6Ni0.2O2 cathodes via F doping at the O site of lithium-ion batteries

Li-rich Mn-based Co-free layered oxides (LLOs) are promising cathode materials for lithium-ion batteries (LIBs). However, they exhibit capacity loss and low initial Coulombic efficiency. Herein, an F-doped Li1.2Mn0.6Ni0.2O1.9F0.10 material has been prepared by the high-temperature solid-state method, with numerous oxygen vacancies on the surface to accelerate Li + transport. The electrochemical performance of Li1.2Mn0.6Ni0.2O1.9F0.10 considerably improved after the treatment. A high-capacity retention of 86.9 % after 100 charge/discharge cycles at 1C was achieved for Li1.2Mn0.6Ni0.2O1.9F0.10. Results revealed that F doping replaces part of O2−, forming more force between the TM-F bonds (compared to the TM-O bond), which inhibits the cation mixing phenomenon. The layered structure stability of the material is improved after F doping, and the migration energy barrier of Li+ is reduced, which promotes the migration of Li+, thereby improving the electrochemical performance of Li1.2Mn0.6Ni0.2O2.

High-entropy strategy to suppress volumetric strain and enhance diffusion rate of Na3V2(PO4)2F3 cathode for durable and high-areal-capacity zinc-ion battery pouch cells

Aqueous zinc-ion batteries are pivotal contributors to the global energy transformation. Cathode materials with NASICON-type structures are promising candidates for zinc-ion batteries but are hindered by their low electrical conductivity, sluggish ionic diffusion, and structural instability. This work introduces a high-entropy, carbon-coated NASICON-type Na3V2(PO4)2F3 (HE-NVPF@C) cathode by incorporating five metal elements (Al, Zn, Mn, Cr, and Nb) mainly into the V sites of the VO4F2 octahedral structure. Systematic experimental and simulation studies of the Zn2+ storage mechanism in high-entropy NASICON-type cathode are presented for the first time. The high-entropy doping strategy contributes to significantly enhanced cycling stability by suppressing Jahn-Teller distortion, reducing lattice change during Zn2+ extraction and insertion, and decreasing the Zn2+ migration energy barrier. As a result, the HE-NVPF@C cathode demonstrates exceptional cycling stability over 6000 cycles at 20 C with a capacity loss of a mere 0.0031 % per cycle and a high areal capacity retention of 2.17 mAh cm−2. In addition, the pouch cell provides a long cycling lifespan with 90.8 % capacity retention at 5 C after 200 cycles. This feasible high-entropy approach broadens the perspective for developing practical zinc-ion batteries with a long cycle lifespan and high areal capacity.

Effect of impurities on hydrogen defect stability and migration barrier in yttrium dihydride crystal

The impurity or alloying atoms in YH2 can alter the local electronic structure and so the hydrogen defect stability, as well as the H migration barrier energy. Thus, DFT calculations were employed to determine the effect of foreign elements from alkali and alkaline earth metals to transition metals and one critical impurity element, O, on H vacancy stability and retention characteristics in YH2. Results revealed that alloying elements act as hydrogen vacancy sinks by reducing the vacancy formation energy at neighboring sites. The implantation of non-magnetic foreign elements (s1, s2, and d10 valence electrons) in hydrogen energy landscape was calculated to be minor; while the hydrogen vacancy formation energy was reduced from 1.37 eV to 1.00 eV, the migration energy barrier of hydrogen was increased from 0.87 eV to 1.15 eV for non-magnetic foreign elements. The migration energy barrier monotonically decreased with increasing d-shell occupancy, reaching as low as 0.4 eV for Cr, Mo(d4), and Fe (d4). Alloying with late transition metals (d8 and d9) moderately impacted the hydrogen vacancy formation. Finally, it was found to be O addition into the YH2- lattice did not alter the energy landscape of hydrogen vacancies. Since alloyed YH2 has not been studied extensively, this study provides an atomistic understanding how alloying elements and impurities trap vacancies and affects hydrogen mobility YH2. Meanwhile, the main findings of this study may serve as guidelines for introducing alloying elements in ZrH2 as well.

Enhanced Electric Field Minimizing Quasi-Fermi Level Splitting Deficit for High-Performance Tin-Lead Perovskite Solar Cells.

The quasi-Fermi level splitting (QFLS) deficit caused by the non-radiative recombination at the interface of perovskite/electron transport layer (ETL) can lead to severe open-circuit voltage (VOC) loss and thus decreases the efficiency of perovskite solar cells (PSCs), however, has received limited attention in inverted tin-lead PSCs. Herein, the strategy of constructing an extra-electric field is presented by introducing ferroelectric polymer dipoles (FPD)-β-poly(1,1-difluoroethylene)-to suppress the QFLS deficit. The directional polarization of FPD can enhance the built-in electric field (BEF) and thus promote the charge transfer at the perovskite/ETL interface, which effectively suppresses non-radiative recombination. Furthermore, the incorporation of FPD facilitates high-quality crystallization of perovskite and reduces the surface energetic disorder. Therefore, the QFLS deficit in the perovskite/ETL half-stacked device is reduced from 62 to 27 meV after incorporating FPD, and the optimized device achieves an efficiency of 23.44% with a high VOC of 0.88V. Additionally, the addition of FPD increases the activation energy for ion migration, which can reduce the effect of ion migration on the long-term stability of the device. Consequently, the FPD-incorporated device retains 88% of the initial efficiency after 1100h of continuous illumination at the maximum power point (MPP).

Electronic Confinement-Restrained Anti-Site Defects in Sodium-Rich Phosphates Toward Multi-Electron Transfer and High Energy Efficiency.

Sodium (Na) super-ionic conductor structured Na3MnTi(PO4)3 (NMTP) cathodes have garnered interest owing to their cost-effectiveness and high operating voltages. However, the voltage hysteresis phenomenon triggered by anti-site defects ( -ASD), namely, the occupation of Mn2+ in the Na2 vacancies in NMTP, leads to sluggish diffusion kinetics and low energy efficiency. This study employs an innovative electronic confinement-restrained strategy to achieve the regulation of -ASD. Partial replacement of titanium (Ti) with electron-rich vanadium (V) favors strong electronic interactions with Mn2+, restraining Mn2+ migration. The results suggest that this strategy can significantly increase the vacancy formation energy and migration energy barrier of manganese (Mn), thus inhibiting -ASD formation. As proof of this concept, an Na-rich Na3.5MnTi0.5V0.5(PO4)3 (NMTVP) material is designed, wherein the electronic interaction enhanced the redox activity and achieved more Na+ storage under high-voltage. The NMTVP cathode delivered a reversible specific capacity of up to 182.7 mAh g-1 and output an excellent specific energy of 513.8Wh kg-1, corresponding to ≈3.2 electron transfer processes, wherein the energy efficiency increased by 35.5% at 30C. Through the confinement effect of electron interactions, this strategy provides novel perspectives for the exploitation and breakthrough of high-energy-density cathode materials in Na-ion batteries.

Machine learning-augmented modeling on the formation of Si-dominated Non-β″ early-stage precipitates in Al-Si-Mg alloys with Si supersaturation induced by non-equilibrium solidification

Recent experiments have shown that Al-Si-Mg alloys solidified under high cooling rates may lead to the nucleation of Si-enriched clusters that are remarkably different from the conventional Mg-Si co-clusters (e.g. β″ particles), and yet the responsible mechanism remains to be elucidated. Here we tackle the problem using a multiscale modeling framework that integrates atomistic modeling, energy landscape sampling, and lattice-based kinetic Monte Carlo (kMC) simulation. The migration energy barriers for vacancy-mediated diffusion amid complex local chemical environments are predicted on-the-fly using a surrogate machine learning model. We discover that the actual vacancy-Si migration barriers are much lower than those assumed in the classic linear interpolation approximation. Such a strong deviation from conventional wisdom, in conjunction with differing Si solute composition, can lead to a great variety in the nucleated early-stage precipitates. More specifically, a high-level supersaturation of Si solute (i.e.xSi/(xSi+xMg)>0.75) would lead to an unexpectedly high enrichment of Si in the nucleated clusters with the Si:Mg ratio up to 5∼6; while at a lower-level supply of Si solute the Mg-Si co-clusters (i.e. Si:Mg ratio around 1∼2) are nucleated instead. These findings provide a viable explanation for the diverse types of early-stage precipitates observed in various experiments, from Si-enriched precipitates in high-pressure die cast Al alloys to β″ particles in conventional casting and/or heat-treated alloys. The implications of our findings are also discussed.

On the capabilities of k-ART over MD for the study of the kinetics of small point defect clusters in α-Fe

Molecular Dynamics simulations, while contributing to the understanding of the mechanisms of diffusion and interactions of point defects and their clusters, are inherently limited in their temporal scope (few nanoseconds). This constraint becomes particularly evident when studying the dynamics of vacancies at low temperatures, where their jump frequency is exceedingly low, posing challenges for accurate reproduction. Additionally, the size of the simulation box imposes constraints, influencing the representation of the system and potentially affecting the accuracy of results. A relatively new kinetic activation-relaxation technique (k-ART) efficiently resolves the limitations of MD simulations, such as computation time and system dimensionality, without the need for a priori knowledge of the simulated system. This technique enables simulations lasting up to several seconds and encompassing systems with higher dimensions. In this paper we check the validity of k-ART to reproduce accurately the migration mechanisms and energies of point defects and small clusters, previously obtained by MD and validated experimentally. We point out the advantages and difficulties of using AKMC with k-ART.

Hollow porous Co0.85Se/MoSe2@MXene heterostructured anode for sodium-ion hybrid capacitors

Metal selenides have garnered significant attention as promising anode materials for sodium-ion hybrid capacitors (SIHCs), yet its sluggish reaction kinetics as the battery-type anodes pose a challenge for developing high power SIHCs when coupled with capacitor-type cathodes. To overcome this limitation, constructing heterostructured metal selenides anodes has emerged as a promising strategy to balance the reaction kinetics between two different types of electrodes. Herein, the hollow porous TA-Co0.85Se/MoSe2@MXene anode with multiple heterostructures for sodium storage has been engineered via facile double-etching and self-assembly approach. The well-tailored void space and abundant heterointerfaces may effectively mitigate volumetric changes and enhance structural stability. Density functional theory (DFT) calculations further reveal that the local multilevel built-in electric fields induced by the heterointerfaces can effectively accelerate charge transfer and reduce the migration energy barrier of Na+, thus boosting the reaction kinetics. The fabricated anode demonstrates superior long-term cycling performance with a reversible capacity of 414 mA h/g after 1000 cycles at 1 A/g and remarkable rate capability of 425 mA h/g at 5 A/g. Benefiting from the ingenious structure and excellent sodium storage performance, the as-built SIHCs achieves an impressive energy density of 193 W h kg−1 and high power output of 18 kW kg−1 with outstanding capacitance retention of 90 % at 2 A/g after 10,000 cycles. This study provides valuable insights into the rational design of multiple heterostructured anode materials with multilevel built-in electric fields for high-performance SIHCs.

Manipulating the d-band center of bimetallic molybdenum vanadate for high performance aqueous zinc-ion battery

Vanadium-based oxides have good application prospects in aqueous zinc ion batteries (AZIBs) due to their structures suitable for zinc ion extraction and intercalation. However, their poor conductivity limits their further development. The d-band center plays a key role in promoting adsorption of ions, which promotes the development of electrode materials. Here, a series of MoV2O8 compounds with oxygen defect (Od-MoV2O8) were synthesized by a simple hydrothermal process and a subsequent vacuum calcination process through strict control of the deoxidation time. Theoretical calculations reveal that the abundant oxygen vacancies in MoV2O8 effectively regulate the d-band center of the zinc ion adsorption site. This precise control of the d-band center enhances the zinc ion adsorption energy of MoV2O8, lowers the migration energy barrier for zinc ions, and ultimately significantly boosts zinc storage performance. The specific capacity is as high as 282.4 mAh/g after 100 cycles at 0.1 A/g, and it also shows excellent performance and outstanding cycle life. In addition, the maximum energy density of Od-MVO-0.5 (MoV2O8 sample deoxidized for 0.5 h) is 343.3 Wh kg−1. Importantly, the mechanism of Zn2+ storage in Od-MoV2O8 was revealed by the combination of in situ and ex situ characterization techniques.

Suppressing Ion Migration in MAPbI3 Polycrystalline Wafer with BMIMBF4 Ionic Liquid for X‐ray Detection and Imaging

Abstract3D lead‐halide perovskite wafers, recognized for their superior photoelectronic properties and robust fabrication, are promising candidates for advanced X‐ray detectors. However, severe ion migration in 3D perovskite wafers leads to dark current baseline drift and long‐term operational instability, hindering their further development. Herein, 3D MAPbI3 polycrystalline wafers with suppressed ion migration are prepared using the ionic liquid 1‐butyl‐3‐methylimidazolium tetrafluoroborate (BMIMBF4) and systematically investigated for X‐ray detection. The BMIMBF4‐passivated MAPbI3 wafers exhibit a low defect trap density (ntrap) of 9.45 × 109 cm−3, a high ion activation energy (Ea) of 0.51 eV, a notable iodide ion migration energy barrier of 0.65 eV, and a decreased dark current drift (Idrift) of 3.56 × 10−4 nA cm−1 s−1 V−1. The optimized MAPbI3 wafer‐based detectors exhibit a high sensitivity of 12088.8 µC Gyair−1 cm−2, a low detection limit (LoD) of 107.8 nGyair s−1, and strong operational stability in X‐ray detection. Moreover, these detectors demonstrate outstanding X‐ray imaging capabilities, achieving a high spatial resolution of 5.17 lp mm−1. Consequently, the utilization of ionic liquids with pseudo‐halide anions and polarized electron density distribution provides an innovative strategy for passivating 3D perovskite, advancing the field of powder‐pressed perovskite wafer X‐ray detection.

Exploring interfacial stability for Zr-doped sulfide solid electrolyte with first-principle calculation

First-principles calculations are employed to investigate the interfacial properties on the Zr-doped sulfide solid electrolytes. Theoretical calculation results show that the PS4 tetrahedral structure near the Li/Li3PS4 interface is severely damaged, whereas the Zr-doped sulfide solid electrolyte interface structure has a slight deformation. The Li ions migration energy barrier on the Zr-doped sulfide solid electrolyte interface is relatively lower than that on the Li/Li3PS4. Moreover, the stress-strain analysis indicates that the Li/Li3PS4 interface structure experiences a maximum strain of only 6 %, while the Zr-doped sulfide solid electrolyte interface structure experiences a maximum strain of 10 %. This may be attributed to the ability of Zr doping to prevent S2− diffusion into the lithium metal anode and stabilize the Li ion transport skeleton. Therefore, Zr doping can improve the interface structure stability. This study will provide a useful perspective for designing high performance of solid electrolytes for the application of all-solid-state batteries.

Iridium Single-Atom-Ensembles Stabilized on Mn-Substituted Spinel Oxide for Durable Acidic Water Electrolysis.

Exploring single-atom-catalysts for the acidic oxygen evolution reaction (OER) is of paramount importance for cost-effective hydrogen production via acidic water electrolyzers. However, the limited durability of most single-atom-catalysts and Ir/Ru-based oxides under harsh acidic OER conditions, primarily attributed to excessive lattice oxygen participation resulting in metal-leaching and structural collapse, hinders their practical application. Herein, an innovative strategy is developed to fabricate short-range Ir single-atom-ensembles (IrSAE) stabilized on the surface of Mn-substituted spinel Co3O4 (IrSAE-CMO), which exhibits excellent mass activity and significantly improved durability (degradation-rate: ≈2mVh-1), outperforming benchmark IrO2 (≈44mVh-1) and conventional Irsingle-atoms on pristine-Co3O4 for acidic OER. First-principle calculations reveal that Mn-substitution in the octahedral sites of Co3O4 substantially reduces the migration energy barrier for Irsingle-atoms on the CMO surface compared to pristine-Co3O4, facilitating the migration of Irsingle-atoms to form strongly correlated IrSAE during pyrolysis. Extensive ex situ characterization, operando X-ray absorption and Raman spectroscopies, pH-dependence activity tests, and theoretical calculations indicate that the rigid IrSAE with appropriate Ir-Ir distance stabilized on the CMO surface effectively suppresses lattice oxygen participation while promoting direct O─O radical coupling, thereby mitigating Ir-dissolution and structural collapse, boosting the stability in an acidic environment.

Experimental study on Na+ conductivity in NaAlBr4 and atomic-scale investigation of Na+ conduction

AbstractThe ionic conduction properties of Li/Na metal halides have been extensively studied, with recent attention turning towards Al-based systems. However, limited studies have focused on alkali Al bromides. In this study, we explored the Na+ conduction properties of NaAlBr4. Conductivity measurements at 30 °C revealed a Na+ conductivity of 1.2 × 10−5 S/cm, surpassing that of isostructural NaAlCl4 threefold. Molecular dynamics (MD) simulations to elucidate the conduction mechanisms revealed that Na+ conduction was not observed in stoichiometric NaAlBr4, which has high formation energies of Na+ vacancies and interstitials (0.88 eV and 0.73 eV, respectively). Nevertheless, a conductivity of 1.2 × 10−5 S/cm was observed. The activation energy for ion conduction was experimentally determined as 0.43 eV, and the migration energies were calculated as 0.26 eV (Na+ vacancies) and 0.16 eV (Na+ interstitials) by MD simulations. These discrepancies in ion conduction were partially explained by the role of transient defects enriched via ball milling in facilitating Na+ conduction on the particle surface, offering insights into the complex ion conduction of ball-milled NaAlBr4.

Praseodymium doped ceria: A new sight on coupled thermo-mechanical properties and oxygen vacancy diffusion via statistical moment approach

Applications of praseodymium doped ceria (PDC) in solid oxide fuel cells require a deep insight into the thermal expansion, stresses, and ionic conduction. Nonetheless, the investigation of thermo-mechanical properties and oxygen vacancy diffusion remains incomplete. Based on free Helmholtz energy, we formulate analytical expressions to directly connect thermal expansion coefficient, elastic moduli, oxygen vacancy–dopant binding and oxygen vacancy migration energies by employing statistical moment method (SMM). The SMM calculations capture the full anharmonicity of lattice thermal vibrations. Our analyses report the significant influences of temperature and dopant content on the thermal expansion coefficient, bulk and Young’s moduli, oxygen vacancy–dopant binding and oxygen vacancy migration energies, and ionic conductivity. The role of Pr dopant on the oxygen vacancy diffusion is fully described by combining the symmetric energy profiles related to blocking effect and asymmetric energy profiles generated from trapping effect. By switching van der Waals (vdW) forces on and off in the SMM calculations, we first show that the vdW forces cause a positive effect on the mechanical properties but reduce the thermal expansion and resist the oxygen vacancy diffusion. Our findings are discussed concerning the results from other calculations and experiments in the literature. The insights on the thermo-mechanical properties and oxygen vacancy diffusion for PDC crystal can be generalized and applied to other ceramic materials that are essential for solid state batteries.

Revealing and Inhibiting the Facet-related Ion Migration for Efficient and Stable Perovskite Solar Cells.

Ion migration is a major issue hindering the long-term stability of perovskite solar cells (PSCs). As an intrinsic characteristic of metal halide perovskite materials, ion migration is closely related to the atomic arrangement and coordination, which are the basic characteristic differences among various facets. Herein, we report the facet-related ion migration, and then achieve the inhibition of ion migration in perovskite through finely modulating the facet orientation. We show that the (100) facet is substantially more vulnerable to cationic migration than the (111) facet. The main reason for this difference in migration is that the cationic migration route in the (111) facet deviates from that in the (100) facet, which increases the active migration energy and weakens the contribution from the electric field during operation. We prepare a (111)-dominated perovskite film by incorporating a facile and green addition of water (H2O) into the antisolvent, further achieving a power conversion efficiency (PCE) of 26.0 % (25.4 % certification) on regular planar PSCs and 25.8 % on inverted PSCs. Moreover, the unencapsulated PSCs can maintain 95 % of their initial PCE after 3500-hours operation under simulated AM1.5 illumination at the maximum power point.

Uncovering the combining V with Ni micro-addition alloying on the mechanical properties and multiphase transformation during solidification and homogenization of Al–Zn–Mg–Cu–Sc alloy

The ultimate tensile strength of the T6-aged Al–Zn–Mg–Cu–Sc alloy is improved by 24 MPa reached 667 MPa with the addition of 0.10 % V, 0.20 %Ni and decrease 0.1 %Sc. The thermodynamic and microalloying mechanisms of phase transformation during solidification and homogenization of Al–Zn–Mg–Cu–Sc–V–Ni alloy were clarified. The phase transformation model of Al3Sc (V, Ni) structure induced by V and Ni addition during homogenization was established. The calculation radius showed that coherent L12-ordered Al3Sc(V, Ni) nanoparticles were formed in the Al–Zn–Mg–Cu–Sc–V–Ni alloy, which had a small critical nucleation radius (22.0 nm). The large thermodynamic driving force and the high kinetic energy migration energy barrier of γ-Al7Cu4Ni and Al3Sc (V, Ni) phases led to the finer microstructure of grain. V element not only promoted the formation of Al21V2 phase containing Sc but also hindered the mutual diffusion of Al and (Sc, Ni) elements in the eutectic system via segregation at the α-Al/Al3Sc (V, Ni) interface, which improved the stability of the whole alloy. The edge nucleation of γ-Al7Cu4Ni phase upon its diffusion into a Sc-containing Al21V2 phase induced the formation of Al3Sc (V, Ni) structure, whereas the segregation of V and Ni further strengthened the alloy matrix.