Field Scanning Transmission Electron Microscopy Research Articles

Thermal decomposition of oxygen‐containing Ta3N5${\rm {Ta}}_3{\rm {N}}_5$

AbstractTransition metal nitrides, especially tantalum nitrides, are pivotal for applications in extreme environments demanding excellent mechanical properties and thermodynamic stability. Among them, ‐TaN, a high‐pressure polymorph of tantalum nitride with its exceptional bulk modulus (362 GPa) and hardness (31.7 GPa) promises to have many technological uses. Another nitride, , has gained importance as a photocatalyst for water splitting using visible light. The Ta–N phase diagram indicates that the thermal decomposition of pure leads to the formation of ‐TaN. However, usually has some amount of oxygen as an impurity mainly due to its synthesis route. We found that the ‐TaN phase, which is usually observed at high pressures, is formed during the thermal decomposition of oxygen containing . The presence of ‐TaN is verified using several experimental techniques such as X‐ray diffraction, Raman spectra, high‐angle annular dark field scanning transmission electron microscopy (STEM‐HAADF), and electron energy loss spectroscopy (EELS). Elemental distribution analyzed through energy dispersion X‐ray spectroscopy (XEDS) in STEM reveals about 7 at.% of oxygen in ‐TaN. First‐principle calculations are performed to examine the thermodynamic stability of oxygen substituted ‐TaN and pure ‐TaN via formation enthalpies, elastic constants, and phonon dispersion calculations. The computational studies confirm that oxygen in ‐TaN enhances its thermodynamic stability. The calculated electron localization functions establish the bonding characteristics between Ta, N, and O, confirming the same.

Redox-driven surface generation of highly active Pd/PdO interface boosting low-temperature methane combustion

The supported Pd catalyst has been a benchmark for methane elimination. However, the active structures have been long under debate. Here, by the aberration-corrected high angle annular dark field scanning transmission electron microscopy, operando X-ray absorption spectroscopy and quasi in situ X-ray photoelectron spectroscopy, we revealed the two-dimensional metallic Pd bumps on the PdO surface (litchi-like structure) generated by the redox atmosphere under the lean condition as a highly active structure of the Pd/Al2O3 catalyst. The substantially increased Pd/PdO interfaces boost the methane combustion activity higher than the similar catalysts reported previously, and remarkably enhance the reaction rate by 15.5 and 10.7 times that of pure PdO or metallic Pd counterpart under lean condition at 300 °C, respectively. Density-functional theory calculations confirm the synergistic C–C bond activation of methane on the Pd/PdO interfaces. Our work provides new insight into the traditional understanding of the chemical state and particle size effects of the industrial Pd catalysts for methane oxidation.

Microstructural Evolution and Tensile Properties of Al-Si Piston Alloys during Long-Term Thermal Exposure

The present study investigated microstructural evolution and changes in tensile properties of an Al-Si piston alloy subjected to thermal exposures at 250 and 350 °C for 150, 300, and 500 h. Microstructural and nanoscale precipitates were characterized using a combination of high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) images and scanning electron microscopy (SEM). The tensile testing was performed. The results demonstrated that the thermal exposure induced granulation of the δ-Al3CuNi particles, alongside precipitation of the θ-Al2Cu phase particles and AlCu clusters within the matrix. Specifically, an increase in the size and number density of the θ-Al2Cu phase particles was observed with exposure time at 250 °C. Conversely, at 350 °C, the θ-Al2Cu particles exhibited a gradual increase in size with prolonged thermal exposure, coupled with a decrease in their number density. AlCu clusters precipitated solely at a thermal exposure temperature of 350 °C, with precipitation intensifying over time. Moreover, a decrease in the alloy’s tensile strength and an increase in elongation were noted after thermal exposure. Finally, the present study discussed the precipitation mechanisms of θ-Al2Cu particles and AlCu clusters within the grains, suggesting that the AlCu clusters exerted a more effective strengthening effect compared to the θ-Al2Cu particles.

Enhanced Photocatalytic Activity of Surface‐Modified TiO2 with Bimetallic AuPd Nanoalloys for Hydrogen Generation

Herein, commercial titania (TiO2‐P25) is modified with mono‐ and bi‐metallic (Au, Pd, and AuPd) nanoparticles synthesized by chemical reduction method using NaBH4 as a strong reducing agent at room temperature. Bimetallic AuPd nanoalloys homogeneous in size and well dispersed on the TiO2 surface are obtained. The charge‐carrier dynamics, which is a key factor in photocatalysis, is studied by time‐resolved microwave conductivity. The results reveal that surface modification plays a crucial role in charge‐carrier separation, increasing the activity under UV–vis light irradiation. The bimetallic AuPd nanoalloys formation is confirmed by high‐angle annular dark field scanning transmission electron microscopy and corroborated by semiempirical molecular dynamics simulations (Gupta‐LAMMPS). The surface‐modified TiO2 with bimetallic AuPd nanoalloys exhibits higher photocatalytic activity compared to TiO2 modified with their monometallic counterparts. The experimental results are also supported by density functional theory and density functional tight binding calculations, which show that alloying AuPd with low Pd content presents significant synergetic effects for hydrogen generation under UV–vis light from aqueous triethanolamine solutions. Additionally, the AuPd/TiO2 photocatalysts are stable with cycling.

Modulation doping promoted ultrahigh electron mobility and enhanced thermoelectric performance in PbTe

Modulation doping was proven to be a quite effective strategy to realize high electrical conductivity at a relative low charge carrier concentration in bulk thermoelectric materials. In this work, we used lightly doped PbTe-0.1 %Cu with minimal ionized impurity scattering as matrix material and PbS-0.8 %Cu with adequate electron concentration as electron reservoir to construct a modulation doping scenario. Such modulation doped PbTe/PbS heterostructures were characterized with high-angle angular dark field scanning transmission electron microscopy (HAADF-STEM). We achieved significantly improved carrier mobility in modulation doped (PbTe)1-x(PbS)x than homogeneously doped PbTe materials reported in literatures; meanwhile, we also obtained obviously reduced lattice thermal conductivity owing to the strong phonon scattering by the dislocation arrays at PbTe/PbS phase boundaries. An ultrahigh room temperature (323 K) figure of merit ZTRT ∼0.63 as well as remarkable average ZTavg ∼1.17 at 323–773 K were simultaneously realized in the sample (0.1 %Cu-PbTe)0.9(0.8 %Cu-PbS)0.1, both of which are among the highest ones for all reported PbTe-based thermoelectric materials so far.

Modeling Si/SiGe quantum dot variability induced by interface disorder reconstructed from multiperspective microscopy

SiGe heteroepitaxial growth yields pristine host material for quantum dot qubits, but residual interface disorder can lead to qubit-to-qubit variability that might pose an obstacle to reliable SiGe-based quantum computing. By convolving data from scanning tunneling microscopy and high-angle annular dark field scanning transmission electron microscopy, we reconstruct 3D interfacial atomic structure and employ an atomistic multi-valley effective mass theory to quantify qubit spectral variability. The results indicate (1) appreciable valley splitting (VS) variability of ~50% owing to alloy disorder and (2) roughness-induced double-dot detuning bias energy variability of order 1–10 meV depending on well thickness. For measured intermixing, atomic steps have negligible influence on VS, and uncorrelated roughness causes spatially fluctuating energy biases in double-dot detunings potentially incorrectly attributed to charge disorder. Our approach yields atomic structure spanning orders of magnitude larger areas than post-growth microscopy or tomography alone, enabling more holistic predictions of disorder-induced qubit variability.

Defects in monolayer WS2 grown via sulfurization of WSe2

The conversion of chalcogen atoms into other types of chalcogen atoms in transition metal dichalcogenides exhibits significant advantages in tuning the bandgaps and constructing lateral heterojunctions. However, despite atomic defects at the atomic scale were inevitably formed during conversion process, the construction of dislocations remains difficult. Here, we conducted in-situ sulfurization to achieve structural transformation from monolayer WSe2 to WS2 successfully. We probe these transformations at atomic scale using high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and study structural defects of sulfurized-WS2 by strain and displacement fields. We discovered that high-quality WSe2 flakes were completely sulfurized while dislocations were successfully constructed, manifesting atomic surface roughness and structural disorders. Our work provides insights into designing and optimizing customized Transition metal dichalcogenides (TMDs) materials in controlled synthesis and defect engineering.

A P2/P3 Biphasic Layered Oxide Composite as a High-Energy and Long-Cycle-Life Cathode for Potassium-Ion Batteries.

Layered transition metal oxides are extensively considered as appealing cathode candidates for potassium-ion batteries (PIBs) due to their abundant raw materials and low cost, but their further implementations are limited by slow dynamics and impoverished structural stability. Herein, a layered composite having a P2 and P3 symbiotic structure is designed and synthesized to realize PIBs with large energy density and long-term cycling stability. The unique intergrowth of P2 and P3 phases in the obtained layered oxide is plainly characterized by X-ray diffraction refinement, high-angle annular dark field and annular bright field-scanning transmission electron microscopy at atomic resolution, and Fourier transformation images. The synergistic effect of the two phases of this layered P2/P3 composite is well demonstrated in K+ intercalation/extraction process. The as-prepared layered composite can present a large discharge capacity with the remarkable energy density of 321 Wh kg-1 and also manifest excellent capacity preservation after 600 cycles of K+ uptake/removal.

Isolated Ni sites anchored on zeolites for direct synthesis of acetic acid from methane oxidative carbonylation

Direct conversion of methane to acetic acid with high activity and selectivity over non-noble metal-based catalysts under mild reaction conditions remains a grand challenge. Specifically, 1.2Ni-ZSM-5 with 88.9 % isolated Ni sites achieved a high acetic acid yield of 2920 μmol/gcat. and a remarkable selectivity up to 82.3 % from methane oxidative carbonylation. Combined with high angle annular dark field scanning transmission electron microscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy analyses, it was revealed that the isolated Ni species with Ni-O6 moieties anchored in the micropores of ZSM-5 were suggested to be the active sites. The isotopic labeling experiments and monitoring of reaction intermediates demonstrated that CH3COOH was formed via the direct coupling of methyl radicals and carbon monoxide molecules. This work suggests that the well-designed Ni sites can promote the transformation of CH4 to C2+ oxygenates instead of traditional C1 oxygenates as main products.

Atomic structure of clusters and GP-zones in an Al-Mg-Si alloy

The structures of atomic clusters and GP-zones preceding precipitation in an Al-0.70Mg-0.85Si-0.15Fe-0.25Mn (wt. %) alloy have been investigated by annular dark field scanning transmission electron microscopy imaging and density functional theory calculations. One analysed condition consisted of one-month natural aging, and another was in a pre-baked state after 24 h aging at 90 °C. To quantify the effect of clusters and GP-zones on microstructure development during a subsequent isothermal artificial aging at 185 °C, hardness evolution was measured, and precipitate statistics was performed at the peak hardness corresponding to 5 h aging. Several types of clusters and GP-zones have been observed and based on structure and visual appearance named 'Disordered Frank-Kasper', 'Square', 'Binocular', and 1β", 2β", 3β", 4β". The first four are most common in the natural aged condition and are associated with a well-known influence on the initial hardness evolution. The last three are fractions of the hardening β" phase and refer to the number of structural units they contain. These GP-zones have an increased density in the pre-baked condition, leading to a rapid increase in hardness during artificial aging and to a finer microstructure of high-density small needle precipitates at peak hardness.

Different mechanisms of A-site and B-site high entropy effect on radiation tolerance of pyrochlores

The properties of high entropy pyrochlore have been studied extensively, but there is no consistent conclusion on its radiation tolerance. Besides, the mechanism of the high entropy effect on the radiation tolerance of pyrochlore is still unclear. In this work, combined with experiments and calculations of pyrochlores with similar cationic radius ratios, the A-site and B-site high entropy effects on structural evolution under irradiation are analyzed. In situ irradiation experiments were carried out on A-site high entropy pyrochlores such as (La0.2Nd0.2Sm0.2Gd0.2Er0.2)2Zr2O7, B-site Gd2(Ti1/3Sn1/3Zr1/3)2O7, and ternary pyrochlore Sm2Zr2O7 and Gd2Sn2O7 for comparison. The A-site high entropy pyrochlore can maintain a stable structure under high fluence irradiation like corresponding ternary pyrochlore, demonstrated by high angle annular dark field scanning transmission electron microscopy (HAADF-STEM), energy dispersive spectroscopy (EDS) mapping and Raman spectrum. The additional irradiation experiments on A-site high entropy pyrochlores (La1/3Nd1/3Gd1/3)2Zr2O7 and (Nd1/3Sm1/3Gd1/3)2Zr2O7 also confirm the similarity under irradiation between A-site high entropy and ternary pyrochlores. However, the B-site high entropy pyrochlore Gd2(Ti1/3Sn1/3Zr1/3)2O7 becomes amorphous at exceptionally low irradiation fluences, indicating a significantly distinct radiation tolerance compared with the A-site high entropy. The difference between the A-site and B-site high entropy effect is analyzed from cationic lattice distortion, bond strength, and inner electron binding energy by first-principles calculations. The results reveal the role and mechanism of the high entropy effect in pyrochlores and lay a foundation for material design and future applications.

Effect of Solution Temperature and Quench Delay on the Microstructure and Mechanical Properties of an Extruded Al-Mg-Si-Cu-Mn alloy

The effect of solution temperature and quench delay on the microstructure and mechanical properties of an extruded Al-Mg-Si-Cu-Mn alloy was investigated by employing differential scanning calorimetry, transmission electron microscopy, hardness test, and tensile test. The extruded specimens were held at 500 and 540 <sup>o</sup>C, respectively, for 80 min for solutionizing and then immediately quenched in water or exposed to air for 30 sec before water quenching. Each specimen was further heat treated at 180 <sup>o</sup>C for 6 hr for artificial aging. Quantitative analysis of the precipitates in the artificially aged specimens was performed using high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) and fast Fourier transforms (FFT) analysis. Solution treatment at 540 <sup>o</sup>C led to higher number density of precipitates and higher strengths after artificial aging, compared with solution treatment at 500 <sup>o</sup>C. Quench delay resulted in a lower number density of precipitates and lower strengths after artificial aging. The specimen solution treated at 540 <sup>o</sup>C with no quench delay showed the largest peak area of precipitate formation in the differential scanning calorimetry, and concurrently exhibited the highest strengths after artificial aging. Strength reduction by quench delay was higher in the specimen solution treated at 500 <sup>o</sup>C than that treated at 540 <sup>o</sup>C; this was consistent with the results of higher reduction in the number density of precipitates.

Demonstration and STEM Analysis of Ferroelectric Switching in MOCVD‐Grown Single Crystalline Al0.85Sc0.15N

AbstractWurtzite‐type Al1−xScxN solid solutions grown by metal organic chemical vapor deposition are for the first time confirmed to be ferroelectric. The film with 230 nm thickness and x = 0.15 exhibits a coercive field of 5.5 MV cm−1 at a measurement frequency of 1.5 kHz. The single crystal quality and homogeneous chemical composition of the film are confirmed by X‐ray diffraction and spectroscopic methods such as time of flight secondary ion mass spectrometry. Annular bright field scanning transmission electron microscopy serves to prove the ferroelectric polarization inversion at the unit cell level. The single crystal quality further allows to image the large‐scale domain pattern of a wurtzite‐type ferroelectric for the first time, revealing a predominantly cone‐like domain shape along the c‐axis of the material. As in previous work, this again implies the presence of strong polarization discontinuities along this crystallographic axis, which can be suitable for current transport. The domains are separated by narrow domain walls, for which an upper thickness limit of 3 nm is deduced but which can potentially be atomically sharp. The authors are confident that these results will advance the commencement of the integration of wurtzite‐type ferroelectrics to GaN as well as generally III‐N‐based heterostructures and devices.

GELLAN GUM- AND PECTIN-MAGNETIC GRAPHENE OXIDE NANOCARRIERS LOADED WITH CINNAMALDEHYDE FOR MOSQUITO LARVAE CONTROL

Magnetic nanoparticles have evolved over the last few decades as nanocarriers in drug delivery systems for hydrophobic drugs. Here, novel gellan gum magnetic graphene oxide (GG-GO-Fe3O4) and pectin magnetic graphene oxide (PEC-GO-Fe3O4) nanocomposites were prepared to carry cinnamaldehyde to control Aedes aegypti larvae. Fourier transform infrared (FTIR) spectroscopy, field emission scanning electron microscopy (FESEM) and scanning transmission electron microscopy (STEM) were employed to investigate the physicochemical characteristics of the nanocomposites. Entrapment efficiencies and loading capacities of nanocomposites on cinnamaldehyde were examined using ultraviolet-visible analysis. The successful cinnamaldehyde loading was confirmed by C-C and C-O stretches in the FTIR spectra. Results of in vitro release study showed the capabilities of GG-GO-Fe3O4 as a drug carrier system, extending the cinnamaldehyde release period for 36 h, and the release profiles for both nanocomposites fit the Korsmeyer-Peppas kinetic model with correlation coefficient (R2) values of over 0.9809. The cinnamaldehyde-loaded GG-GO-Fe3O4 nanocomposites induced 68% mortality after 72 h of exposure, with LC50 values ranging from 2.0488 and 15.9121 mg/L. The conjugation of GO-Fe3O4 with biopolymers improved the water solubility of cinnamaldehyde by 36.41 to 62.83 times vs. free cinnamaldehyde in water (1.42 mg/mL). Overall, these results are beneficial for researchers dealing with mosquito control and prevention.

High piezoelectric performance in lead-free (K, Na)NbO3 ceramics under a low driving field

In this work, lead-free (K0.485Na0.485Li0.03)Nb0.8Ta0.2O3 composition was designed to control the orthorhombic-tetragonal phases boundary near the room temperature as confirmed by Rietveld analysis, high-angle annular dark field scanning transmission electron microscopy, and temperature dependent dielectric constant. A comparative study of the direct and indirect synthesis methods was carried out and their functional properties were optimized as a function of sintering temperature (Ts) and dwell time. Here, we achieved a large dynamic piezoelectric constant (d33*) of 510 pm/V under a very low electric field of 15–30 kV/cm. Moreover, an enhanced static piezoelectric constant (d33) of 335 pC/N was obtained with a high Curie temperature (TC) of 315 °C. The large d33 and d33* simultaneously with high TC in a single composition are promising results in lead-free polycrystalline ceramics. The strategic design of this work opens a new door for the possible development of novel functional materials for device applications.

Atomically dispersed silver atoms incorporated in spinel cobalt oxide (Co3O4) for boosting oxygen evolution reaction

Incorporating noble metal single atoms into lattice of spinel cobalt oxide (Co3O4) is an attractive way to fabricate oxygen evolution reaction (OER) electrocatalysts because of the high activity and economic benefit. The commonly used high valence noble metal dopants such as ruthenium, iridium and rhodium tend to supersede Co3+ at octahedral site of Co3O4 and result in great activity, the origins of admirable activity were also wildly investigated. However, bare explorations on doping noble metal single atom into tetrahedral site of Co3O4 to construct OER catalyst have been reported, corresponding catalytic activity and mechanism remain mystery. Here, a promising structure that tetrahedrally substituent Ag single atom embedded in Co3O4 nanoparticles on the surface of carbon nanotube (Ag-Co3O4/CNT) was presented, and its performance in OER was probed. The high angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) and X-ray absorption spectroscopy (XAS) demonstrate the successful embeddedness of atomical Ag atom in Co3O4 lattice, the resultant electronic interaction is conducive to promote charge transfer for OER. Theoretical calculations further disclose that atomical Ag dopant prefers to replace tetrahedral Co2+ rather than octahedral Co3+. The substitution Ag acts as the active site through Ag-Co bridge and facilitates the desorption process, which improves the turnover frequency (TOF) and boosts the intrinsic activity of Ag-Co3O4/CNT. Benefiting from the essentials above, Ag-Co3O4/CNT displays remarkable activity (236 mV@10 mA cm−2) and robust stability for alkaline OER. This finding offers a potential direction for the design of noble metal single atom involved Co3O4 based OER electrocatalysts.

Growth of metastable 2H-CaSi2 films on Si(111) substrates with ultrathin SiO2 films by solid phase epitaxy

The Si-nano dot substrates formed using the ultrathin silicon oxide films were applied to fabricate CaSi2 films. The CaSi2 formed by this process was identified as the metastable phase 2H as the main component, and the 1H structure existed partially at the grains of the 2H phase. Although no experimental reports exist for the formation of 2H-CaSi2 crystal, the Si-nano dot substrates are considered as the high-entropy substrate to form the metastable phases. We experimentally determined the lattice parameter of the 2H phase by the annular dark field–scanning transmission electron microscopy observations using the Si as an internal standard sample.

Improving Stability of CO2 Electroreduction by Incorporating Ag NPs in N-Doped Ordered Mesoporous Carbon Structures.

The electroreduction of carbon dioxide (eCO2RR) to CO using Ag nanoparticles as an electrocatalyst is promising as an industrial carbon capture and utilization (CCU) technique to mitigate CO2 emissions. Nevertheless, the long-term stability of these Ag nanoparticles has been insufficient despite initial high Faradaic efficiencies and/or partial current densities. To improve the stability, we evaluated an up-scalable and easily tunable synthesis route to deposit low-weight percentages of Ag nanoparticles (NPs) on and into the framework of a nitrogen-doped ordered mesoporous carbon (NOMC) structure. By exploiting this so-called nanoparticle confinement strategy, the nanoparticle mobility under operation is strongly reduced. As a result, particle detachment and agglomeration, two of the most pronounced electrocatalytic degradation mechanisms, are (partially) blocked and catalyst durability is improved. Several synthesis parameters, such as the anchoring agent, the weight percentage of Ag NPs, and the type of carbonaceous support material, were modified in a controlled manner to evaluate their respective impact on the overall electrochemical performance, with a strong emphasis on operational stability. The resulting powders were evaluated through electrochemical and physicochemical characterization methods, including X-ray diffraction (XRD), N2-physisorption, Inductively coupled plasma mass spectrometry (ICP-MS), scanning electron microscopy (SEM), SEM-energy-dispersive X-ray spectroscopy (SEM-EDS), high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM), STEM-EDS, electron tomography, and X-ray photoelectron spectroscopy (XPS). The optimized Ag/soft-NOMC catalysts showed both a promising selectivity (∼80%) and stability compared with commercial Ag NPs while decreasing the loading of the transition metal by more than 50%. The stability of both the 5 and 10 wt % Ag/soft-NOMC catalysts showed considerable improvements by anchoring the Ag NPs on and into a NOMC framework, resulting in a 267% improvement in CO selectivity after 72 h (despite initial losses) compared to commercial Ag NPs. These results demonstrate the promising strategy of anchoring Ag NPs to improve the CO selectivity during prolonged experiments due to the reduced mobility of the Ag NPs and thus enhanced stability.

Concurrent existence of magneto-electric coupling and electro-optic Kerr effect in perovskite-based ternary composites for energy reservoirs

Multiferroics, specifically magneto-electric materials that couple the ferroelectric and ferromagnetic responses, have boosted researchers' interest in fabricating energy storage devices. For this purpose, we synthesized the perovskite-based triphasic composites using sol–gel auto- combustion and solid–state reaction route. The presence of pure perovskite phases and lattice parameters were noted by X-ray diffraction analysis. Further, Rietveld’s refinement confirmed the precision of phase analysis with a high degree of goodness of fit. The homogenous and uniform growth of grains for 0.1BiFeO3 + 0.7BaTiO3 + 0.2Nd0.5Dy0.5MnO3 composite was seen by field emission scanning electron microscope and scanning transmission electron microscope. The perfect match between empirical elemental composition and prepared composites was determined by energy-dispersive X-ray spectroscopy. The highest remanent, maximum polarization, recoverable energy density, and ferroelectric efficiency were observed for the composite mentioned above. Furthermore, mathematical modeling via Python was carried out with ferroelectric data, and a mathematical relation was derived between the electric field and dielectric constant to observe the electro-optic Kerr effect. Similarly, the above-mentioned composite was seen with the highest coercive field, remanent, and maximum magnetization by M–H loops. Finally, the variation in polarization by changing the magnetic field confirmed M-E coupling and declared this 0.1BiFeO3 + 0.7BaTiO3 + 0.2Nd0.5Dy0.5MnO3 triphasic composite as best candidate for energy storage devices.

First-principles calculations to investigate structural stability, electronic properties and mechanical properties of Y element substitutional doped β′-Mg7Gd phase

Based on the experimental characterization results of aberration-corrected (Cs) high-angle-annular dark field-scanning transmission electron microscopy (HAADF-STEM) and energy dispersive X-ray spectrometry (EDS) diagrams, we systematically investigated the performance of substituting Y for Gd in the β′-Mg7Gd phase. The formation enthalpy, electronic structure, and elastic properties were calculated by first-principles. The calculation results indicated that all structures are thermodynamically stable, and the substitutional doping of one Gd atom replaced by one Y atom is the most stable. The electronic structure plots for the energy of the whole system decreased near the Fermi level, indicating that the system became more stable after substitutional doping. Furthermore, the elastic modulus, particularly Young's modulus and shear modulus, was greatly improved in Mg28Y2Gd2(P2). Elastic anisotropy factors are calculated to evaluate elastic anisotropy, and plot the three-dimensional and projection plots of bulk, shear, and Young's modulus. The extent of elastic anisotropy is ranked as follows: Mg28Y2Gd2(P2) > Mg7Gd(P0) > Mg28YGd3(P1). These results offer valuable data references for the performance evaluation and practical application of rare earth (RE) magnesium alloys.