Lattice Distortion Energy Research Articles

Understanding the Role of Spin State in Cobalt Oxyhydroxides for Water Oxidation

AbstractAlthough the electronic state of catalysts is strongly corrected with their oxygen evolution reaction (OER) performances, understanding the role of spin state in dynamic electronic structure evolution during OER process is still challenging. Herein, we developed a spin state regulation strategy to boost the OER performance of CoOOH through elemental doping (CoMOOH, M=V, Cr, Mn, Co and Cu). Experimental results including magnetic characterization, in situ X‐ray absorption spectroscopy, in situ Raman and density functional theory calculations unveil that Mn doping could successfully increase the Co sites from low spin state to intermediate spin state, leading to the largest lattice distortion and smallest energy gap between dxy and dz2 orbitals among the obtained CoMOOH electrocatalysts. Benefiting from the promoted electron transfer from dxy to dz2 orbital, facilitated formation of active high‐valent *O−Co(IV) species at applied potential, and reduced energy barrier of rate‐determining step, the CoMnOOH exhibits the highest OER performance. Our work provides significant insight into the correction between dynamic electronic structure evolution and OER performance by understanding the role of spin state regulation in metal oxyhydroxides, paving a new avenue for rational design of high‐activity electrocatalysts.

Nanostructure and dislocation interactions in refractory complex concentrated alloy: From chemical short-range order to nanoscale B2 precipitates

Refractory complex concentrated alloys (RCCAs) have emerged as a promising class of structural materials, demonstrating exceptional mechanical performance in aggressive environments. However, the complex atomic environments, significant lattice distortion, and vast compositional space of RCCAs present challenges to understanding the mechanisms that govern structure-property relationships. In this study, we explore the dislocation mechanisms in three model quaternary RCCAs, namely Mo25Nb10Ta25W40 (at. %), Mo25Nb25Ta25W25, and Mo25Nb40Ta25W10 using large-scale atomistic simulations and machine learning based Spectral Neighbor Analysis Potential. Our atomistic simulations examine how the chemical composition and local ordering influence the mobility of both edge and screw dislocations, and how lattice distortion and diffuse anti-phase boundary energy (DAPBE) affect dislocation behaviors during nanostructural evolution. Notably, with the increase in Nb concentration in the model RCCAs, both DAPBE and lattice distortion are simultaneously enhanced as the chemical short-range order (CSRO) evolves into nanoscale B2 precipitates. This evolution results in high lattice distortion due to the lattice mismatch between B2 precipitates and the random matrix. Consequently, B2 nanoprecipitates provide a stronger pinning effect, hindering edge dislocation motion while promoting cross-slip of screw dislocations, leading to a reduced screw-to-edge ratio in slip resistance and mobility discrepancy. These findings offer valuable insights into dislocation behaviors and interactions with ordered precipitates, highlighting the importance of exploring non-equiatomic compositions and advancing beyond CSRO in RCCAs. This study has implications for optimizing alloy compositions and processing methods for superior performance in aggressive environments.

Research on the bonding performance and mechanism of hot-rolled Ti/steel clad plates based on surface state

The interfacial bonding strength of Ti/steel clad plates is a crucial factor that affects their application. However, the effect of the surface state, which is a significant determinant, is often neglected. In this study, various surface treatment processes were employed to create different surface states based on the hot-rolling of double-layer steel billets, and the effects and mechanisms of these surface states on the bonding performance of hot-rolled Ti/steel clad plates were systematically examined. The results showed that the Ti/steel clad plates pretreated with a louver wheel exhibited the highest bonding performance, with the average bonding strength peaking at 328.67 MPa and stabilising at approximately 300 MPa. This strength was approximately 50 % greater than that achieved with wire brush treatment and significantly surpassed the results obtained with sanding belts and diamond grinding discs. The analysis of the surface properties and microstructural characteristics revealed that various surface treatments led to different levels of work hardening and lattice distortion at the surface, and the interface bonding strength depended on the degree of matching between these factors. Proper surface hardening can promote the transformation of lattice distortion energy into a diffusion-driving force of elements on both sides of the interface during rolling, enabling sufficient diffusion of elements on both sides of the interface and obtaining good interface bonding performance. A phenomenological prediction mechanism-based model was established to quantify the relationship between the surface state and the bonding strength. This study elucidats the mechanism by which the surface state of materials influences the interfacial bonding performance of hot-rolled Ti/steel clad plates. These findings have significant implications for enhancing the interfacial properties of these composite plates and for selecting suitable pre-rolling surface treatment processes.

Understanding the Role of Spin State in Cobalt Oxyhydroxides for Water Oxidation.

Although the electronic state of catalysts is strongly corrected with their oxygen evolution reaction (OER) performances, understanding the role of spin state in dynamic electronic structure evolution during OER process is still challenging. Herein, we developed a spin state regulation strategy to boost the OER performance of CoOOH through elemental doping (CoMOOH, M = V, Cr, Mn, Co and Cu). Experimental results including magnetic characterization, in situ X-ray absorption spectroscopy, in situ Raman and density functional theory calculations unveil that Mn doping could successfully increase the Co sites from low spin state to intermediate spin state, leading to the largest lattice distortion and smallest energy gap between dxy and dz2 orbitals among the obtained CoMOOH electrocatalysts. Benefiting from the promoted electron transfer from dxy to dz2 orbital, facilitated formation of active high-valent *O-Co(IV) species at applied potential, and reduced energy barrier of rate-determining step, the CoMnOOH exhibits the highest OER performance. Our work provides significant insight into the correction between dynamic electronic structure evolution and OER performance by understanding the role of spin state regulation in metal oxyhydroxides, paving a new avenue for rational design of high-activity electrocatalysts.

Suzuki segregation behavior and mechanism in a Co–Cr–Fe–Ni–Mo high-entropy alloy

The knowledge of the Suzuki effect in compositionally complex CoNiCrMo and CoCrFeNiMo solid-solution alloys is rather limited. In this study, the enrichment of Co and Mo atoms and depletion of Cr, Fe, and Ni atoms were determined within the region of four atomic layers at stacking faults (SFs) in a typical quinary concentrated solid-solution alloy (Co0.95Cr0.8Fe0.25Ni1.8Mo0.475) by using scanning transmission electron microscopy and energy dispersive X-ray spectroscopy. To better understand the Suzuki effect, two-stage first-principles Monte Carlo (MC) simulations each with up to 3000 trial swap steps were performed. First, the simulation results suggested the strong tendency of Mo segregation at the second nearest neighbor (2NN) sites at SFs. Nonetheless, as a further Mo segregation induces the excessively large lattice distortion and intrinsic strain energy, it would be inhibited. It was deemed one potential reason for the finite Mo segregation. Second, the simulations revealed the origin and formation of co-segregation of Co and Mo atoms. The segregated Mo atoms at the 2NN sites attract Co atoms, forming the local D019-type ordering at SFs. As a consequence, the stacking fault energy can reach a strongly negative value below −500 mJ/m2. Meanwhile, the Co/Mo co-segregated SFs have high stability against phase transitions to intermetallics and martensite at 773 K.

Tensile Properties of a Non-Equiatomic Ni–Co–V Medium Entropy Alloy at Cryogenic Temperature

The development of strong and ductile alloys for application in cryogenic temperatures has long been sought after. In this work, we have developed a face-centered cubic Ni10Co56.5V33.5 multi-principal element alloy (MPEA) that exhibits a balanced combination of high strength and good ductility at 77 K, based on the considerations of large local lattice distortion (LLD) and low stacking fault energy. The small-grained Ni10Co56.5V33.5 MPEA exhibits a yield strength of 1400 MPa and an ultimate tensile strength of 1890 MPa, while preserving a good ductility of 23%. Moreover, precession electron diffraction and transmission electron microscopy revealed multiple deformation mechanisms, including wavy dislocations, atypically severely twisted dislocation bands, hierarchical stacking faults, and deformation twins, which are implicated in the alloy’s outstanding mechanical performance. These insights offer a strategic guide for the design of strong and ductile alloys, particularly for utilization in extreme environments.

Improvement of Mechanical and Thermoelectric Properties of AgCuTe by Pinning Effect and Enhanced Liquid-Like Behavior via SiC Alloying.

With the development and application of thermoelectric (TE) devices, it requires not only high-performance of TE materials but also high mechanical properties. Here, we report a medium-temperature liquid material, AgCuTe, with high mechanical properties. The results demonstrate that AgCuTe possesses a multiphase structure characterized by abundant grain boundaries, resulting in reduced lattice thermal conductivity and inherently high mechanical strength. Furthermore, nano-SiC was alloyed into the AgCuTe material to further improve its mechanical and TE properties. Nano-SiC exhibited a button-like distribution within the grain boundaries, introducing a pinning effect that significantly elevated the Vickers hardness of the samples. Additionally, nano-SiC induced strong lattice distortion energy in the vicinity, which promotes Ag/Cu ions to escape from the lattice and enhances the liquid-like behavior of Ag/Cu ions. Finally, these enhancements led to a 21% improvement in the mechanical properties and a 40% improvement in the TE properties for AgCuTe. Notably, AgCuTe achieved its peak TE performance, with a latest peak ZT value of 1.32 at 723 K. This research expands the potential applications of AgCuTe.

Synergistic Effect of Lattice Distortion and Random On-Site Energies in 2D Materials

Synergistic Effect of Lattice Distortion and Random On-Site Energies in 2D Materials

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.

Eutectic structure induced by ordering of solute atoms leading to strengthening effects

In this study, Zr atoms transition from a disordered state to a short-range ordered state due to increased diffusion drive in high Zr content brazed joints. This atomic ordering leads to alternate nucleation of Ti2Ni/Ti2Cu and Zr2Ni/Zr2Cu primary phases along the same crystallographic direction, and the β-(Ti, Zr)2(Cu, Ni) eutectic structure with the <101> orientation is formed in the brazed joints. The growth of this eutectic structure absorbs the lattice distortion energy and reduces the number of low-angle grain boundaries. With the Zr content increased from 12 wt% to 37.5 wt%, low-angle grain boundaries can transfer to high-angle grain boundaries in the eutectic structure, enhancing the boundary misorientation about 53 %. The high misorientation hindered movable dislocations making them aggregated near the grain boundaries, which produce the eutectic structure strengthening effect. It increased to 726 MPa in the tensile strength of brazed joint with 20 wt% Zr content. This study has greatly improved our understanding of the intricate interactions between the ordering and strengthening of eutectic structures.

Revealing the essential effect mechanism of carbon nanotubes on the thermal conductivity of graphene film

The addition of CNTs leads to the formation of covalent bonds, defects, lattice distortion and phonon energy localization. The introduction of CNTs reduces the IP-TC and the elastic modulus of graphene films, while it increases the OP-TC.

First‐principles Screening of Transition‐Metal Doped FeS2 As Sulfur Cathode Host for Sulfur Redox Chemistry

AbstractThe sulfur cathode host Fe1‐xMxS2 (M=transition‐metal; x=0, 0.125, and 0.25) for the sulfur redox chemistry is essential to facilitate the fast charge‐discharge kinetics of lithium‐sulfur‐batteries (LSBs). Applying first‐principles calculations, the formation energy, conductivity, work function, charge redistribution, chemical adsorption, and catalytic performance of Fe1‐xMxS2 are systematically investigated. Ti/V‐doped FeS2 has low lattice distortion and formation energy, and facilitates the Li+ diffusion due to charge redistribution. Chemical adsorption for polysulfides (LiPSs) is closely related to d‐band center of Fe1‐xMxS2. Li2S's activation begins with the transfer of electrons from the electron‐rich metal center to the empty orbitals of Li2S. Gibbs free energy change of Li2S4 to Li2S determines the catalytic efficiency. Li2S deposition and decomposition affects the redox kinetics of sulfur. Ti/V‐doped FeS2 has superior conductivity, chemical adsorption, and has low thermodynamic barrier of Li2S deposition. Li2S decomposition tends to occur on Fe0.875Ti0.125S2(001) surface. In general, Ti/V‐doped FeS2, as the host material of the sulfur cathode, is more beneficial to the cycle performance of LSBs. The electrochemical properties of sulfur cathode host materials can be controlled by doping, and can be manipulated and optimized in a certain range through electronic structure and chemical composition design in LSBs.

First-principles study of Re-W interactions and their effects on the mechanical properties of γ/γ′ interface in Ni-based single-crystal alloys

The distribution of solutes and their interactions play a crucial role in determining the mechanical properties of the γ/γ′ interface in Ni-based single-crystal alloys. In this study, atomic interactions between Re and W and their alloying effects on the inter-phase cohesion of the γ/γ′ interface are investigated by first-principles calculations. Our results show that W atom exhibits a preference for partitioning into the γ phase, while the stability of the γ/γ′ interface can be enhanced due to the partitioning of W to the γ′ phase. Moreover, our results reveal that partitioned W atoms in the γ′ phase contribute to the strengthening of the γ/γ′ interface. Conversely, the dissolution of W atoms in the γ phase weakens the inter-phase cohesion. However, this detrimental effect can be mitigated by introducing of Re into the γ/γ′ interface. Partitioning of Re and W into separate phases yields minimal alterations in interaction energies, resulting in a notable enhancement of inter-phase cohesion when compared to the partitioning of Re and W within γ phase of the γ/γ′ interface. Additionally, the partitioning of solute atoms at the γ/γ′ interface leads to local lattice distortion and interfacial energy reduction, which contribute to the enhancement of inter-phase cohesion of the γ/γ′ interface. As a result, a model is proposed for interpretation of crack propagation at the γ/γ′ interface at the threshold region with the presence of tensile stress in Ni-based single-crystal alloys.

Monovalent Charge Compensation Enables Efficient Lanthanide‐Based Near‐Infrared Perovskite LEDs

AbstractLanthanide ions (Yb3+ or Er3+) alloying of CsPb(Cl1‐xBrx)3 quantum dots (QDs) to emit approaching 1000 nm show promise in near‐infrared light‐emitting diodes (NIR‐LEDs). High Yb3+ alloying ratio increases the electroluminance efficiency of emission at 990 nm and enables high external quantum efficiency (EQE) of NIR‐LEDs, however, the high alloying ratio also results in inferior material stability and PLQY drop because of Yb3+‐induced nanocrystal precipitation. This study finds that the heavy alloying of Yb3+ ions causes lattice distortion and coherent energy reduction of Yb3+: CsPb(Cl1‐xBrx)3 QDs, induced by two Yb3+ ions replacing three Pb2+, which leads to the collapse of the octahedral structure in ambient conditions. It posits that spontaneous monovalent ion (Na+) alloying can address the trade‐off between material stability and emission intensity. The Na+ occupies the vacancy of Pb2+ ions, relaxing the distortion in the lattice and improving the phase stability of octahedral structure, and this optimized structure in turn allows a higher Yb3+ alloying ratio. Stability measurements show that the Na+/Yb3+ co‐alloyed films show ten‐fold higher material stability and 2.0‐fold emission efficiency related to controls. It reports that as a result Na+/Yb3+ co‐alloyed NIR‐LEDs have an EQE of 6.4% at 990 nm, which is among the highest perovskite NIR‐LEDs beyond 950 nm.

Ab initio study of the lattice distortion and the vacancy defects in multi-anion oxycarbonitride ceramics TiCNO and TiZrCNO

Multicomponent ceramics have received much attention due to the tunning physicochemical properties and the huge compositional space, while multicomponent ceramics with the mixing of multi-anion are rarely studied. In this work, the local lattice distortion and vacancy formation energy in TiCNO and TiZrCNO are systematically investigated by density functional theory calculations combining with the special quasi-random structure model. The present results show that multi-anionic mixed oxycarbonitride ceramics exhibit obvious local lattice distortion. The quantified displacive distortions of C, N, and O in TiCNO are relatively large, being in order of C < N < O, although metallic elements Ti has larger distortion than nonmetals. Within incorporative mixing of Zr in cation sublattice, the distortions of Ti, C, N, and O increase evidently, the distortion degree for nonmetal elements is still in order of C < N < O. The distortion of Ti is still the largest, whereas Zr possesses almost the smallest distortion. The electronic structure shows a close association with the degree of distortion, the larger DOS at the Fermi level corresponds to the larger distortion. The vacancy defects are further studied. Our consequences show that the vacancy formation energies of non-metal elements with large local distortions are relatively low, suggesting that the local chemical environment profoundly affects the vacancy formation energy and defect-related properties. The present study reveals the important correlation of lattice distortion with electronic structure and vacancy generation, so it is valuable to deepen the understanding of the excellent properties of multicomponent ceramics with multi-anion mixing, and develop novel multicomponent ceramics with polyanionic structures.

Effects of Elements on the Microstructure and Mechanical Properties of AlCoCrFeNiTi High-Entropy Alloys

AlCoCrFeNiTi high-entropy alloys (HEAs) have attracted much attention because of their excellent mechanical properties. Here, we systemically studied the effects of elements on the microstructure and mechanical properties of AlCoCrFeNiTi HEAs. The results showed that the phase composition and morphology are significantly affected by the elements. With increasing Ti addition, the lattice parameters of the solid solution phase increased slightly, and lattice distortion occurred. Al changes the crystal structure of FCC to BCC and reduces the lattice distortion energy of the alloy. The BCC phase obviously increases with increasing Al content. However, excessive Al, Ti and Cr promote the formation of intermetallic compound phases, while Ni, Fe and Co promote the transformation of the alloy into a solid solution. The properties of AlCoCrFeNiTi HEAs are closely related to their phase composition and morphology. When HEAs consist only of FCC and BCC phases, their ductility and strength are greatly improved. The presence of an intermetallic compound phase in the microstructure can significantly reduce the configurational entropy of adjacent solid solutions, thus reducing the strengthening effect of solid solutions. Additionally, the AlCoCrFeNiTi HEAs with different microstructures show different deformation mechanisms. The deformation of FCC + BCC HEAs with cellular structures is uniform and presents great plasticity and strength. When the cellular-structure HEAs contain equiaxed BCC, thick lamellar BCC/FCC or intermetallic compound phases, cracks tend to occur and propagate along the phase boundary due to the local nonuniform deformation. For AlCoCrFeNiTi HEAs with dendrite structures, after initiation at the phase boundary, the crack does not easily spread to the dendrite FCC phase but causes the interdendritic BCC phase to crack.

Enhanced strength-ductility synergy of aging treated (FeCoNi1.5CrCu)p/2024Al composite

In this study, the effects of aging treatment (AT) on (FeCoNi1.5CrCu)p /2024Al composites treated by solution treatment (ST) and deep cryogenic treatment (DCT) was systematically carried out. The analysis reveals that due to the mismatch of thermal expansion coefficients of Al and high entropy alloys (HEA) particles during DCT, a large amount of dislocations accumulate near the HEA, and lattice distortion energy is generated at the interface, which provides the driving force for the nucleation of the precipitates. The three phases: intracrystalline precipitated phase, intergranular precipitated phase and HEA reinforced phase, synergistically regulate the macroscopic mechanical properties of the (FeCoNi1.5CrCu)p /2024Al composite. The compression strength, maximum compression ratio, fracture absorption energy of 160 ℃× 10 h composites are 408.79 MPa, 25.88%, 7.89 × 107 J/m3 are enhanced by 3.5%, 10.6%, 15.9% separately in comparison to the unaged.

Facile fabrication of atom-level heterojunction 2D MoSSe nanoplates with excellent performance in photoelectrochemistry and photocatalytic levofloxacin degradation

Designing highly efficient photocatalysts for the degradation of overused levofloxacin (LEV) antibiotics is an important and challenging task. Herein, novel atom-level heterojunction 2D MoSSe nanoplates (MSS) with various S:Se molar ratios were obtained by hydrothermal synthesis . XRD studies indicated lattice constants of these MSS catalysts were intermediate between the values for MoS 2 and MoSe 2 , and their internal lattice distortion energy increased due to the interaction between the two types of lattice structures. Further analysis revealed the appearance of the internal electric fields in MSS catalysts, which appeared as the centers of the positive charge and the negative charge did not coincide. Due to the internal electric field, MSS catalysts had lower internal resistances, which were conducive to the transmission of internal carriers, and eventually enhanced the photoelectrochemical activity. The photocatalytic LEV degradation rate ( k ) of the MSS1 was 7.5 and 8.1 times superior to that of MoS 2 and MoSe 2 , respectively. The photocurrent densities of MSS1 and MSS4 were 3.5 and 18.2 times higher than that of MoS 2 . In addition, the conduction band position of MSS1 shifted to the higher than O 2 /•O 2 − and that of MoS 2 , which could generate •O 2 − for LEV degradation. Moreover, Electron Spin Resonance (ESR) analysis further revealed that the main active species in photocatalytic LEV degradation were photo-generated •O 2 – and •OH that generated from the transformation of the •O 2 − . Finally, a possible photocatalytic mechanism for LEV degradation was proposed. These results confirm the advantage of the developed ternary compound. • Novel atom-level heterojunction 2D MoSSe nanoplates with tunable S:Se molar ratio were obtained. • The photocatalytic and photoelectrochemical activity of the MoSSe is largely enhanced. • The photocurrent of the MoSSe photocatalyst has an enhancement of 17.26 times. • The photocatalytic activity of the MoSSe photocatalyst has an enhancement of 6.58 times.

The significant influence of carbon content on mechanical and thermal properties of (VNbTaMoW)0.5Cx high entropy carbides

The high-entropy formation possibility of (VNbTaMoW)0.5Cx was first analyzed by phase diagram and then a series of single-phase (VNbTaMoW)0.5Cx was fabricated by SPS. We investigated the mechanical properties and thermal conductivity of (VNbTaMoW)0.5Cx as C stoichiometry is varied. As C stoichiometry is increased from 0.345 to 0.35, multi-phase evolves into a single rock-salt phase. The high entropy phase formation depends on C atoms and vacancies, which increase the total number of microscopic states, and then increases the overall configuration entropy and lattice distortion energy. A highly carbon-deficient condition (C=0.345) leads to FCC structure disintegration and drives metal rich Mo2C phase evolution. As the carbon stoichiometry increases from 0.35 to 0.5, the nanohardness and flexure strength of (VNbTaMoW)0.5Cx first increase and reach the peak values of 48 GPa and 410 MPa ((VNbTaMoW)0.5C0.4), then decrease. The point defects concentration in (VNbTaMoW)0.5Cx drastically change with carbon stoichiometry, which affects the structure, mechanical properties and thermal conductivity of high-entropy (VNbTaMoW)0.5Cx. The thermal conductivity of (VNbTaMoW)Cx first decreases and then gradually increases with an increase in carbon content. Low carbon content (VNbTaMoW)C with primarily metallic bonding is electronically thermal conductivity. As the carbon content increase, the high-entropy (VNbTaMoW)C is covalent bonding and phonon contribution to thermal conductivity plays a great role.

Deuterium retention and desorption behavior of W-Ta-Cr-V high entropy alloy

Deuterium retention and desorption behavior of W-Ta-Cr-V films under deuterium plasma irradiation were studied. The W-Ta-Cr-V films were prepared on the molybdenum (Mo) substrate by magnetron sputtering. Subsequently, all films annealed at 1000 °C were exposed to deuterium plasma at a flux of 8.13 × 1019 D/m2·s for 9 h to achieve an irradiation fluence of 2.63 ×1024 D/m2. Electron backscattered diffraction (EBSD) was used to characterize the texture and average grain size of films. Doppler broadening spectrometry of positron annihilation (DBS-PA) was carried out with an energy-variable slow positron beam to detect the concentration of vacancy-type defects in the films. The results suggest that there are fewer vacancy-type defects inside W-Ta-Cr-V grains. Deuterium retention and the desorption behavior of W-Ta-Cr-V were studied by compared to pure tungsten films. In the 300–800 K temperature range, the peaks of thermal desorption spectroscopy (TDS) of W-Ta-Cr-V films are substantially consistent with that of the W films. Notably, in the range of 800 K-1000 K, W-Ta-Cr-V film has no thermal desorption peak. We attribute this to the large lattice distortion and low vacancy formation energy, which inhibit the growth of voids inside the grains of W-Ta-Cr-V films. The total deuterium retention of W-Ta-Cr-V films is compared with that of W films. It is measured by TDS that the deuterium retention of W-Ta-Cr-V films is nearly 5 times that of W films. Based on the analysis of the TDS spectra, the higher deuterium retention in W-Ta-Cr-V films is due to the more grain boundary defects.