Study on the hydrogen absorption properties of a YGdTbDyHo rare-earth high-entropy alloy

This study investigated the microstructure and hydrogen absorption properties of a rare-earth high-entropy alloy(HEA),YGdTbDyHo.Results indicated that the YGdTbDyHo alloy had a microstructure of equiaxed grains,with the alloy elements distributed homogeneously.Upon hydrogen absorption,the phase structure of the HEA changed from a solid solution with an hexagonal-close-packed(HCP)structure to a high-entropy hydride with an faced-centered-cubic(FCC)structure without any secondary phase precipitated.The alloy demonstrated a maximum hydrogen storage capacity of 2.33 H/M(hydrogen atom/metal atom)at 723 K,with an enthalpy change(ΔH)of-141.09 kJ·mol^(-1)and an entropy change(ΔS)of-119.14 J·mol^(-1)·K^(-1).The kinetic mechanism of hydrogen absorption was hydride nucleation and growth,with an apparent activation energy(E_(a))of 20.90 kJ·mol^(-1).Without any activation,the YGdTbDyHo alloy could absorb hydrogen quickly(180 s at 923 K)with nearly no incubation period observed.The reason for the obtained value of 2.33 H/M was that the hydrogen atoms occupied both tetrahedral and octahedral interstices.These results demonstrate the potential application of HEAs as a high-capacity hydrogen storage material with a large H/M ratio,which can be used in the deuterium storage field.

Relationship between the unique microstructures and behaviors of high-entropy alloys

High-entropy alloys(HEAs),which were introduced as a pioneering concept in 2004,have captured the keen interest of nu-merous researchers.Entropy,in this context,can be perceived as representing disorder and randomness.By contrast,elemental composi-tions within alloy systems occupy specific structural sites in space,a concept referred to as structure.In accordance with Shannon entropy,structure is analogous to information.Generally,the arrangement of atoms within a material,termed its structure,plays a pivotal role in dictating its properties.In addition to expanding the array of options for alloy composites,HEAs afford ample opportunities for diverse structural designs.The profound influence of distinct structural features on the exceptional behaviors of alloys is underscored by numer-ous examples.These features include remarkably high fracture strength with excellent ductility,antiballistic capability,exceptional radi-ation resistance,and corrosion resistance.In this paper,we delve into various unique material structures and properties while elucidating the intricate relationship between structure and performance.

Porous high-entropy rare-earth phosphate(REPO_(4),RE=La,Sm,Eu,Ce,Pr and Gd)ceramics with excellent thermal insulation performance via pore structure tailoring

Thermal insulation materials play an increasingly important role in protecting mechanical parts functioning at high temperatures.In this study,a new porous high-entropy(La_(1/6)Ce_(1/6)Pr_(1/6)Sm_(1/6)Eu_(1/6)Gd_(1/6))PO_(4)(HE(6RE_(1/6))PO_(4))ceramics was prepared by combining the high-entropy method with the pore-forming agent method and the effect of different starch contents(0–60vol%)on this ceramic properties was systematically investigated.The results show that the porous HE(6RE_(1/6))PO_(4)ceramics with 60vol%starch exhibit the lowest thermal conductivity of 0.061 W·m^(-1)·K^(-1)at room temperature and good pore structure stability with a linear shrinkage of approximately1.67%.Moreover,the effect of large regular spherical pores(>10μm)on its thermal insulation performance was discussed,and an optimal thermal conductivity prediction model was screened.The superior properties of the prepared porous HE(6RE_(1/6))PO_(4)ceramics allow them to be promising insulation materials in the future.

Selective Hydrodeoxygenation of Lignin-Derived Vanillin via Hetero-Structured High-Entropy Alloy/Oxide Catalysts

The chemoselective hydrodeoxygenation of natural lignocellulosic materials plays a crucial role in converting biomass into value-added chemicals.Yet their complex molecular structures often require multiple active sites synergy for effective activation and achieving high chemoselectivity.Herein,it is reported that a high-entropy alloy(HEA)on high-entropy oxide(HEO)hetero-structured catalyst for highly active,chemoselective,and robust vanillin hydrodeoxygenation.The heterogenous HEA/HEO catalysts were prepared by thermal reduction of senary HEOs(NiZnCuFeAlZrO_(x)),where exsolvable metals(e.g.,Ni,Zn,Cu)in situ emerged and formed randomly dispersed HEA nanoparticles anchoring on the HEO matrix.This catalyst exhibits excellent catalytic performance:100%conversion of vanillin and 95%selectivity toward high-value 2-methyl-4 methoxy phenol at low temperature of 120℃,which were attributed to the synergistic effect among HEO matrix(with abundant oxygen vacancies),anchored HEA nanoparticles(having excellent hydrogenolysis capability),and their intimate hetero-interfaces(showing strong electron transferring effect).Therefore,our work reported the successful construction of HEA/HEO heterogeneous catalysts and their superior multifunctionality in biomass conversion,which could shed light on catalyst design for many important reactions that are complex and require multifunctional active sites.

Effect of hafnium and molybdenum addition on inclusion characteristics in Co-based dual-phase high-entropy alloys

Specific grades of high-entropy alloys(HEAs)can provide opportunities for optimizing properties toward high-temperature applications.In this work,the Co-based HEA with a chemical composition of Co_(47.5)Cr_(30)Fe_(7.5)Mn_(7.5)Ni_(7.5)(at%)was chosen.The refractory metallic elements hafnium(Hf)and molybdenum(Mo)were added in small amounts(1.5at%)because of their well-known positive effects on high-temperature properties.Inclusion characteristics were comprehensively explored by using a two-dimensional cross-sectional method and extracted by using a three-dimensional electrolytic extraction method.The results revealed that the addition of Hf can reduce Al_(2)O_(3)inclusions and lead to the formation of more stable Hf-rich inclusions as the main phase.Mo addition cannot influence the inclusion type but could influence the inclusion characteristics by affecting the physical parameters of the HEA melt.The calculated coagulation coefficient and collision rate of Al_(2)O_(3)inclusions were higher than those of HfO_(2)inclusions,but the inclusion amount played a larger role in the agglomeration behavior of HfO_(2)and Al_(2)O_(3)inclusions.The impurity level and active elements in HEAs were the crucial factors affecting inclusion formation.

The mystic role of high-entropy designs in rechargeable metal-ion batteries:A review

Rechargeable metal-ion batteries, such as lithium-ion batteries(LIBs) and sodium-ion batteries(SIBs),have raised more attention because of the large demand for energy storage solutions. Undoubtedly, electrode materials and electrolytes are key parts of batteries, exhibiting critical influence on the reversible capacity and span life of the metal-ion battery. Nonetheless, researchers commonly express concerns regarding the stability of both electrodes and electrolytes. Given its commendable stability attributes,high-entropy materials have garnered widespread acclaim and have been applied in many fields since their inception, notably in energy storage. However, while certain high-entropy designs have achieved substantial breakthroughs, some have failed to meet anticipated outcomes within the high energy density energy storage materials. Moreover, there is a lack of comprehensive summary research on the corresponding mechanisms and design principles of high-entropy designs. This review examines the current high-entropy designs for cathodes, anodes, and electrolytes, aiming to summarize the design principle,potential mechanisms, and electrochemical performance. We focus on their structural characteristics,interface characteristics, and prospective development trends. At last, we provide a fair evaluation along-side succinct development suggestions.

Properties of Self-recoverable Mechanoluminescence Phosphor Ca_(5)Ga_(6)O_(14)∶Eu^(3+) and Its Information Encryption Application

A novel self-recoverable mechanoluminescent phosphor Ca_(5)Ga_(6)O_(14)∶Eu^(3+) was developed by the high-tem-perature solid-state reaction method,and its luminescence properties were investigated.Ca_(5)Ga_(6)O_(14)∶Eu^(3+)can produce red mechanoluminescence,and importantly,it shows good repeatability.The mechanoluminescence of Ca_(5)Ga_(6)O_(14)∶Eu^(3+) results from the piezoelectric field generated inside the material under stress,rather than the charge carriers stored in the traps,which can be confirmed by the multiple cycles of mechanoluminescence tests and heat treatment tests.The mechanoluminescence color can be turned from red to green by co-doping varied concentrations of Tb^(3+),which may be meaningful for encrypted letter writing.The encryption scheme for secure communication was devised by harnessing mechanoluminescence patterns in diverse shapes and ASCII codes,which shows good encryption performance.The results suggest that the mechanoluminescence phosphor Ca_(5)Ga_(6)O_(14)∶Eu^(3+),Tb^(3+)may be applied to the optical information encryption.

Accelerated intermetallic phase amorphization in a Mg-based high-entropy alloy powder

We describe a novel mechanism for the synthesis of a stable high-entropy alloy powder from an otherwise immiscible Mg-Ti rich metallic mixture by employing high-energy mechanical milling.The presented methodology expedites the synthesis of amorphous alloy powder by strategically injecting entropic disorder through the inclusion of multi-principal elements in the alloy composition.Predictions from first principles and materials theory corroborate the results from microscopic characterizations that reveal a transition of the amorphous phase from a precursor intermetallic structure.This transformation,characterized by the emergence of antisite disorder,lattice expansion,and the presence of nanograin boundaries,signifies a departure from the precursor intermetallic structure.Additionally,this phase transformation is accelerated by the presence of multiple principal elements that induce severe lattice distortion and a higher configurational entropy.The atomic size mismatch of the dissimilar elements present in the alloy produces a stable amorphous phase that resists reverting to an ordered lattice even on annealing.

Structural and Luminescent Properties of Mg_(0.25-x)Al_(2.57)O_(3.79)N_(0.21):xMn^(2+)Green-Emitting Transparent Ceramic Phosphor

A series of spinel-type Mg_(0.25-x)Al_(2.57)O_(3.79)N_(0.21):xMn^(2+)(MgAlON:xMn^(2+))phosphors were synthesized by the solid-state reaction route.The transparent ceramic phosphors were fabricated by pressureless sintering followed by hot-isostatic pressing(HIP).The crystal structure,luminescence and mechanical properties of the samples were systematically investigated.The transparent ceramic phosphors with tetrahedrally coordinated Mn^(2+)show strong green emission centered around 515 nm under blue light excitation.As the Mn^(2+)concentration increases,the crystal lattice expands slightly,resulting in a variation of crystal field and a slight red-shift of green emission peak.Six weak absorption peaks in the transmittance spectra originate from the spin-forbidden ^(4)T_(1)(^(4)G)→^(6)A_(1) transition of Mn^(2+).The decay time was found to decrease from 5.66 to 5.16 ms with the Mn^(2+)concentration.The present study contributes to the systematic understanding of crystal structure and properties of MgAlON:xMn^(2+)green-emitting transparent ceramic phosphor which has a potential application in high-power light-emitting diodes.

High-entropy alloys in thermoelectric application:A selective review

Since the superior mechanical,chemical and physical properties of high-entropy alloys(HEAs)were discovered,they have gradually become new emerging candidates for renewable energy applications.This review presents the novel applications of HEAs in thermoelectric energy conversion.Firstly,the basic concepts and structural properties of HEAs are introduced.Then,we discuss a number of promising thermoelectric materials based on HEAs.Finally,the conclusion and outlook are presented.This article presents an advanced understanding of the thermoelectric properties of HEAs,which provides new opportunities for promoting their applications in renewable energy.

Comprehensive insights into recent innovations:Magnesium-inclusive high-entropy alloys

This review focuses on thermodynamic and physical parameters,synthesis methods,and reported phases of Magnesium(Mg)containing high-entropy alloys(HEAs).Statistical data of publications concerning Mg-containing HEAs were collected and analyzed.Data on the chemical elements included in Mg-containing HEAs,their theoretical end experimental densities,thermodynamic parameters,physical parameters,fabricated techniques and reported phases were also collected and discussed.On the basis of this information,a new classification for HEAs was proposed.It is also shown that the existing thermodynamic parameters cannot accurately predict the formation of a single phase solid solution for Mg-containing HEAs.The physical parameters of Mg-containing HEAs are within a wide range,and most of the synthesized Mg-containing HEAs have a complex multiphase structure.

Pillar effect induced by ultrahigh phosphorous/nitrogen doping enables graphene/MXene film with excellent cycling stability for alkali metal ion storage

Graphene's large theoretical surface area and high conductivity make it an attractive anode material for potassium-ion batteries(PIBs).However,its practical application is hindered by small interlayer distance and long ion transfer distance.Herein,this paper aims to address the issue by introducing MXene through a simple and scalable method for assembling graphene and realizing ultrahigh P doping content.The findings reveal that MXene and P-C bonds have a "pillar effect" on the structure of graphene,and the P-C bond plays a primary role.In addition,N/P co-doping introduces abundant defects,providing more active sites for K^(+) storage and facilitating K^(+) adsorption.As expected,the developed ultrahigh phosphorous/nitrogen co-doped flexible reduced graphene oxide/MXene(NPrGM) electrode exhibits remarkable reversible discharge capacity(554 mA hg^(-1) at 0.05 A g^(-1)),impressive rate capability(178 mA h g^(-1) at 2 A g^(-1)),and robust cyclic stability(0.0005% decay per cycle after 10,000 cycles at 2 A g^(-1)).Furthermore,the assembled activated carbon‖NPrGM potassium-ion hybrid capacitor(PIHC) can deliver an impressive energy density of 131 W h kg^(-1) and stable cycling performance with 98.1% capacitance retention after5000 cycles at 1 A g^(-1).Such a new strategy will effectively promote the practical application of graphene materials in PIBs/PIHCs and open new avenues for the scalable development of flexible films based on two-dimensional materials for potential applications in energy storage,thermal interface,and electromagnetic shielding.

Dancing bubble sonoluminescence in phosphoric acid solution

Sonoluminescence is more distinctly observed in phosphoric and sulfuric acid,which exhibit high viscosity and lower vapor pressures relative to water.Within an 85-wt%phosphoric acid solution saturated with argon(Ar),variations in the light-emitting regimes of bubbles were noted to correspond with increments in the driving acoustic intensity.Specifically,the bubbles were observed to perform a dance-like motion 2 cm below the multi-bubble sonoluminescence(MBSL)cluster,traversing a 25-mm^(2) grid during the camera exposure period.Spectral analysis conducted at the beginning of the experiment showed a gradual attenuation of CN(B^(2)S–X^(2)S)emission concurrent with a strengthening of Ar(4p–4s)atom emission lines.The application of a theoretical temperature model to the spectral data revealed that the internal temperature of the bubbles escalates swiftly upon their implosion.This study is instrumental in advancing the comprehension of the underlying mechanisms of sonoluminescence and in the formulation of a dynamic model for the behavior of the bubbles.

Utlra-fast hydrolysis performance of MgH_(2) catalyzed by Ti-Zr-Fe-Mn-Cr-V high-entropy alloys

Hydrogen energy is one of the ideal energy alternatives and the upstream of the hydrogen industry chain is hydrogen production,which can be achieved via the reaction of inorganic materials with water,known as hydrolysis.Among inorganic materials,the high hydrogen capacity for hydrolysis of MgH_(2)(15.2 wt%)makes it a promising material for hydrogen production via hydrolysis.However,the dense Mg(OH)_(2) passivation layer will block the reaction between MgH_(2) and the solution,resulting in low hydrogen yield and sluggish hydrolysis kinetics.In this work,the hydrogenyield and hydrogen generation rate of MgH_(2) are considerably enhanced by adding Ti-Zr-Fe-Mn-Cr-V high-entropy alloys(HEAs) for the first time.In particular.the MgH_(2)-3 wt% TiZrFe_(1.5)MnCrV_(0.5)(labelled as MgH_(2)-3 wt% Fe_(1.5)) composite releases 1526.70 mL/g H_(2) within 5 min at 40℃,and the final hydrolysis conversion rate reaches 95.62% within 10 min.The mean hydrogen generation rate of the MgH_(2)-3 wt% Fe_(1.5) composite is 289.16 mL/g/min,which is 2.38 times faster than that of pure MgH_(2).Meanwhile,the activation energy of the MgH_(2)-3 wt% Fe_(1.5) composite is calculated to be 12.53 kJ/mol. The density functional theory(DFT) calculation reveals that the addition of HEAs weakens the Mg-H bonds and accelerates the electron transfer between MgH_(2) and HEAs,Combined with the cocktail effect of HEAs as well as the formation of more interfaces and micro protocells,the hydrolysis performance of MgH_(2) is considerably improved.This work provides an appealing prospect for real-time hydrogen supply and offers a new effective strategy for improving the hydrolysis performance of MgH_(2).

Evolution of helium bubbles in FeCoNiCr-based high-entropy alloys containing γ′ nanoprecipitates

A series of high-entropy alloys(HEAs) containing nanoprecipitates of varying sizes is successfully prepared by a non-consuming vacuum arc melting method.In order to study the irradiation evolution of helium bubbles in the FeCoNiCrbased HE As with γ' precipitates,these samples are irradiated by 100-keV helium ions with a fluence of 5 × 10^(20) ions/m^(2) at 293 K and 673 K,respectively.And the samples irradiated at room temperature are annealed at different temperatures to examine the diffusion behavior of helium bubbles.Transmission electron microscope(TEM) is employed to characterize the structural morphology of precipitated nanoparticles and the evolution of helium bubbles.Experimental results reveal that nanosized,spherical,dispersed,coherent,and ordered L1_(2)-type Ni_(3)Ti γ' precipitations are introduced into FeCoNiCr(Ni_(3)Ti)_(0.1) HEAs by means of ageing treatments at temperatures between 1073 K and 1123 K.Under the ageing treatment conditions adopted in this work,γ' nanoparticles are precipitated in FeCoNiCr(Ni_(3)Ti)_(0.1) HE As,with average diameters of 15.80 nm,37.09 nm,and 62.50 nm,respectively.The average sizes of helium bubbles observed in samples after 673-K irradiation are 1.46 nm,1.65 nm,and 1.58 nm,respectively.The improvement in the irradiation resistance of FeCoNiCr(Ni_(3)Ti)_(0.1) HEAs is evidenced by the diminution in bubbles size.Furthermore,the FeCoNiCr(Ni_(3)Ti)_(0.1) HEAs containing γ' precipitates of 15.8 nm exhibits the minimum size and density of helium bubbles,which can be ascribed to the considerable helium trapping effects of heterogeneous coherent phase boundaries.Subsequently,annealing experiments conducted after 293-K irradiation indicate that HEAs containing precipitated phases exhibits smaller apparent activation energy(E_(a)) for helium bubbles,resulting in larger helium bubble size.This study provides guidance for improving the irradiation resistance of L1_(2)-strengthened high-entropy alloy.

Achieving Narrowed Bandgaps and Blue-Light Excitability in Zero-Dimensional Hybrid Metal Halide Phosphors via Introducing Cation-Cation Bonding

Zero-dimensional(0D)hybrid metal halides,which consist of organic cations and isolated inorganic metal halide anions,have emerged as phosphors with efficient broadband emissions.However,these materials generally have too wide bandgaps and thus cannot be excited by blue light,which hinders their applications for efficient white light-emitting diodes(WLEDs).The key to achieving a blue-light-excitable 0D hybrid metal halide phosphor is to reduce the fundamental bandgap by rational chemical design.In this work,we report two designed hybrid copper(I)iodides,(Ph_(3)MeP)_(2)Cu_(4)I_(6)and(Cy_(3)MeP)_(2)Cu_(4)I_(6),as blue-light-excitable yellow phosphors with ultrabroadband emission.In these compounds,the[Cu_(4)I_(6)]^(2-)anion forms an I6 octahedron centered on a cationic Cu_(4)tetrahedron.The strong cation-cation bonding within the unique cationic Cu_(4)tetrahedra enables significantly lowered conduction band minimums and thus narrowed bandgaps,as compared to other reported hybrid copper(I)iodides.The ultrabroadband emission is attributed to the coexistence of free and self-trapped excitons.The WLED using the[Cu_(4)I_(6)]^(2-)anion-based single phosphor shows warm white light emission,with a high luminous efficiency of 65 Im W^(-1)and a high color rendering index of 88.This work provides strategies to design narrow-bandgap 0D hybrid metal halides and presents two first examples of blue-light-excitable 0D hybrid metal halide phosphors for efficient WLEDs.

Achieving broadband near-infrared luminescence in Cr^(3+)-Activated Y_(2)Mg_(2)Al_(2)Si_(2)O_(12)phosphors via multi-site occupancy

Cr^(3+)-activated near-infrared(NIR)phosphors are key for NIR phosphor-converted light emitting diodes(NIR pc-LED).While,the site occupancy of Cr^(3+)is one of the debates that have plagued researchers.Herein,Y2Mg2Al2-Si_(2)O1_(2)(YMAS)with multiple cationic sites is chosen as host of Cr^(3+)to synthesize YMAS:xCr^(3+)phosphors.In YMAS,Cr^(3+)ions occupy simultaneously Al/SiO4 tetrahedral,Mg/AlO6 octahedral,and Y/MgO8 dodecahedral sites which form three luminescent centers named as Cr1,Cr2,and Cr3,respectively.Cr1 and Cr2 relate to an intermediate crystal field,with transitions of^(2)E→^(4)A_(2)and^(4)T_(2)→^(4)A_(2)occurring simultaneously.As Cr^(3+)concentration increases,the^(4)T_(2)→^(4)A_(2)transition becomes more pronounced in Cr1 and Cr2,resulting in a red-shift and broadband emission.Cr3 consistently behaves a weak crystal field and exhibits the broad and long-wavelength emission.Wide-range NIR emission centering at 745 nm is realized in YMAS:0.03Cr^(3+)phosphor.This phosphor has high internal quantum efficiency(IQE?86%)and satisfying luminescence thermal stability(I423 K?70.2%).Using this phosphor,NIR pc-LEDs with 56.6 mW@320 mA optical output power is packaged and applied.Present study not only demonstrates the Cr^(3+)multi-site occupancy in a certain oxide but also provides a reliable approach via choosing a host with diverse cationic sites and local environments for Cr^(3+)to achieve broadband NIR phosphors.

Effect of Mn content on microstructure and properties of AlCrCuFeMnx high-entropy alloy

AlCrCuFeMnx(x=0,0.5,1,1.5,and 2)high-entropy alloys were prepared using the vacuum arc melting technology.The microstructure and mechanical properties of AlCrCuFeMnxwere analyzed and tested by XRD,SEM,TEM,nanoindentation,and electronic universal testing.The results indicate that the AlCrCuFeMnxhigh-entropy alloy exhibits a dendritic structure,consisting of dendrites with a BCC structure,interdendrite regions with an FCC structure,and precipitates with an ordered BCC structure that form within the dendrite.Manganese(Mn)has a strong affinity for dendritic,interdendritic,and precipitate structures,allowing it to easily enter these areas.With an increase in Mn content,the size of the precipitated nanoparticles in the dendritic region initially increases and then decreases.Similarly,the area fraction initially decreases and then increases.Additionally,the alloy’s strength and wear resistance decrease,while its plasticity increases.The Al Cr Cu Fe Mn1.5alloy boasts excellent mechanical properties,including a hardness of 360 HV and a wear rate of 2.4×10^(-5)mm^(3)·N^(-1)·mm^(-1).It also exhibits impressive yield strength,compressive strength,and deformation rates of 960 MPa,1,700 MPa,and 27.5%,respectively.

Atomistic evaluation of tension–compression asymmetry in nanoscale body-centered-cubic AlCrFeCoNi high-entropy alloy

The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In this study,the tension–compression asymmetry of the BCC Al Cr Fe Co Ni HEA nanowire is investigated using molecular dynamics simulations. The results show a significant asymmetry in both the yield and flow stresses, with BCC HEA nanowire stronger under compression than under tension. The strength asymmetry originates from the completely different deformation mechanisms in tension and compression. In compression, atomic amorphization dominates plastic deformation and contributes to the strengthening, while in tension, deformation twinning prevails and weakens the HEA nanowire.The tension–compression asymmetry exhibits a clear trend of increasing with the increasing nanowire cross-sectional edge length and decreasing temperature. In particular, the compressive strengths along the [001] and [111] crystallographic orientations are stronger than the tensile counterparts, while the [110] crystallographic orientation shows the exactly opposite trend. The dependences of tension–compression asymmetry on the cross-sectional edge length, crystallographic orientation,and temperature are explained in terms of the deformation behavior of HEA nanowire as well as its variations caused by the change in these influential factors. These findings may deepen our understanding of the tension–compression asymmetry of the BCC HEA nanowires.

Adhesion property of AlCrNbSiTi high-entropy alloy coating on zirconium:experimental and theoretical studies

Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy(HEA)coatings on zirconium substrates.AlCrNbSiTi HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology,and scratch tests were subsequently conducted to estimate the adhesion property of the coatings.The results indicated that Cr coatings had better adhesion strength than HEA coatings,and the HEA coatings showed brittleness.The special quasi-random structure approach was used to build HEA models,and Cr/Zr and HEA/Zr interface models were employed to investigate the cohesion between the coatings and Zr substrate using first-principles calculations.The calculated interface energies showed that the cohesion between the Cr coating and the Zr substrate was stronger than that of the HEA coating with Zr.In contrary to Al or Si in the HEA coating,Cr,Nb,and Ti atoms binded strongly with Zr substrate.Based on the calculated elastic constants,it was found that low Cr and high Al content decreased the mechanical performances of HEA coatings.Finally,this study demonstrated the utilization of a combined approach involving first-principles calculations and experimental studies for future HEA coating development.