Thermodynamic analysis of the simple microstructure of AlCrFeNiCu high-entropy alloy with multi-principal elements

AlCrFeNiCu high-entropy alloy （THA） was synthesized by the arc melting and casting method. The alloy exhibits simple FCC and BCC solid solution phases rather than intermetallic compounds. The reason is that the Gibbs free energy of mixing of the equimolar A1CrFeNiCu alloy is smaller than that of inter-metallic compounds by calculation according to the Miedema model .

Wear-resistant CoCrNi multi-principal element alloy at cryogenic temperature

Traditional high strength engineering alloys suffer from serious surface brittleness and inferior wear performance when servicing under sliding contact at cryogenic temperature.Here,we report that the recently emerging CoCrNi multi-principal element alloy defies this trend and presents dramatically enhanced wear resistance when temperature decreases from 273 to 153 K,surpassing those of cryogenic austenitic steels.The temperature-dependent structure characteristics and deformation mechanisms influencing the cryogenic wear resistance of CoCrNi are clarified through microscopic observation and atomistic simulation.It is found that sliding-induced subsurface structures show distinct scenarios at different deformation temperatures.At cryogenic condition,significant grain refinement and a deep plastic zone give rise to an extended microstructural gradient below the surface,which can accommodate massive sliding deformation,in direct contrast to the strain localization and delamination at 273 K.Meanwhile,the temperature-dependent cryogenic deformation mechanisms(stacking fault networks and phase transformation)also provide additional strengthening and toughening of the subsurface material.These features make the CoCrNi alloy particularly wear resistant at cryogenic conditions and an excellent candidate for safety–critical applications.

An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys

We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells,resulting in superior accuracy compared to traditional density functional theory(DFT)calculations.To validate our scheme,we applied it to NiFe and Ni_(10)Co_(60)Cr_(25)W_(5)alloys,achieving an SFE error of only 11%,in contrast to the 45%error obtained from traditional DFT calculations for NiFe.We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data.Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.

Atomistic study of inverse size effect induced by interfacial plasticity in pearlitic multi-principal element alloy

Owing to the fine nano-laminated structure,the pearlitic multi-principal element alloy(PMPEA) exhibits excellent mechanical and tribological properties.However,the incomplete understanding of the size effect of its lamella thickness and the unclear understanding of the plasticity-interface interaction mechanism limit further optimization of PMPEAs.In this study,the FeCoNi/Ni_3Ti interface-mediated plastic deformation behavior in PMPEA and the variation of mechanical and tribological properties with lamella thickness within the nanoscale range using molecular dynamics(MD) simulation were explored.The results indicate that the mechanical and tribological properties of the PMPEA with lamella thicknesses below 10 nm have a significant inverse size effect,i.e.,the smaller the lamella thickness,the weaker the properties.This is because the plastic carrier-interface interaction mechanism changes from a strengthening mechanism that hinders dislocations to a weakening mechanism that promotes dislocations with the decreases in the lamella thickness,and the weakening effect becomes more pronounced as the lamella thickness decreases and the number of interfaces increases.In particular,the deformation behavior of Ni_3Ti lamellae changes from crystal-like to amorphous-like with decreasing lamella.Moreover,in the sample with larger lamella thickness,the occurrence of hierarchical slips in the body-centered cubic(BCC) phase due to the multiprincipal elements effect can better alleviate the stress concentration caused by the dislocation accumulation at the interface,so that the phase interface exhibits outstanding load-bearing effects.And the dislocation pattern in BCC phase shows a firm high-density cell,which makes the substrate exhibit a stable tribological response.

Effect of interstitial carbon and nitrogen on corrosion of FeCoCrNi multi-principal element alloys made by selective laser melting

The corrosion behaviors of selective laser melted(SLMed)FeCoCrNi multi-principal element alloys(MPEAs)with carbon or nitrogen addition in 0.5 M H_(2)SO_(4) solution were investigated.Both C and N ad-dition refined the grains and introduced a heterogeneous structure in SLMed FeCoCrNi MPEA,but they had opposite effects on the corrosion behavior.The doped carbon participated as nano-sized carbides in SLMed MPEA,and localized galvanic corrosion occurred,degrading the corrosion resistance.The doped nitrogen was gathered with chromium and formed CrN chemical clusters in SLMed MPEA,and a protec-tive passive film with a higher Cr_(2)O_(3)/Cr(OH)_(3) ratio formed,which improved corrosion resistance.

Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys

Multi-principal element alloys(MPEAs)have attracted much attention as future nuclear materials due to their extraordinary radiation resistances.In this work,we have elucidated the development of local chemical orderings(LCOs)and their influences on radiation damage behavior in the typical CrFeNi MPEA by hybrid-molecular dynamics and Monte Carlo simulations.It was found that considerable LCOs consist-ing of the Cr-Cr and Ni-Fe short-range orders existed in the ordered configuration with optimized system energy.Through modeling the accumulation cascades up to 1000 recoils,we revealed that the size of de-fect clusters and dislocation loops is smaller in the ordered configuration than those in the random one,although the former formed more Frenkel pairs(i.e.,self-interstitials and vacancies).In addition,the dis-tribution of dislocation loops is relatively more dispersed in the ordered configuration,and the stair-rod dislocations related to irradiation swelling are also smaller,implying that the existence of LCOs is con-ducive to enhancing radiation damage tolerance.To understand the underlying mechanism,the effects of LCOs on the formation and evolution of defects and radiation resistance were discussed from the aspects of atomic bonding,migration path,and energy of defect diffusion,which provides theoretical guidance for the design of MPEAs with enhanced radiation resistance.

Design and characterization of a novel Cu_(2.3)Al_(1.3)Ni_(1.7)SnCr_(0.3) multi-principal element alloy coating on magnesium alloy by laser cladding

The evaporation and dilution of substrate seriously limit the performance of laser cladding coatings on magnesium alloys.In order to overcome the above shortcomings,a multi-step ultrasonic assisted laser remelting technology was proposed to improve the performance of the coating.In this work,a novel Cu_(2.3)Al_(1.3)Ni_(1.7)SnCr_(0.3) multi-principal element alloy coating(MPEAC)was prepared on the surface of mag-nesium alloy.Characterization techniques such as transmission electron microscopy(TEM),electron back scatter diffraction(EBSD)and scanning electron microscopy(SEM)were employed to characterize the microstructure and phase composition of the coatings.And the phase structure and morphology at the interface between the coating and the substrate were also studied via focus ion beam(FIB)and TEM method.In addition,the corrosion and wear resistance ability of the coatings were monitored by potentiodynamic polarization(PDP),and electrochemical impedance spectroscopy(EIS),hardness and friction tests.The results show that Cu_(2.3)Al_(1.3)Ni_(1.7)SnCr_(0.3) MPEAC with ultrasonic assisted is composed of FCC phase and eutectic phases(Cu_(10)Sn_(3) and Cu_(2)Ni_(3)Sn_(3)).Due to the forced convection generated by ultrasonic waves,some Cu and Ni phases are precipitated around Cu_(2)Ni_(3)Sn_(3) phases,which is beneficial to enhance the corrosion resistance.Because of the grain refinement effect caused by ultrasonic,the wear resistance of the coating is also improved.Furthermore,ultrasonic vibration can effectively weaken and eliminate the texture density of the Cu_(2.3)Al_(1.3)Ni_(1.7)SnCr_(0.3) MPEAC fabricated by laser cladding.

Excellent strength-ductility combination in Co_(36)Cr_(15)Fe_(18)Ni_(18)Al_(8)Ti_(4)Mo_(1)multi-principal element alloys by dual-morphology B2 precipitates strengthening

Precipitation strengthening provides one of the most widely-used mechanisms for strengthen-ing multi-principal-element alloys(MPEAs).Here,we report dual-morphology B2 precipitates in Co_(36)Cr_(15)Fe_(18)Ni_(18)Al_(8)Ti_(4)Mo_(1)MPEA obtained by thermo-mechanical processing.Electron microscopy charac-terization reveals that the dual-morphology B2 precipitates are either recrystallized B2 particles formed at the grain boundaries or triple junctions with recrystallization process,or rod-like within the non-recrystallized FCC matrix.The dual-morphology B2 precipitates enhance the yield strength and ultimate tensile strength up to 1120 MPa and 1480 MPa,respectively.This work suggests the mechanical proper-ties of the alloy can be optimized by B2 precipitation strengthening to meet the needs of engineering applications.

Composition design of high yield strength points in single-phase Co-Cr-Fe-Ni-Mo multi-principal element alloys system based on electronegativity,thermodynamic calculations,and machine learning

A method which combines electronegativity difference,CALculation of PHAse Diagrams(CALPHAD) and machine learning has been proposed to efficiently screen the high yield strength regions in Co-Cr-Fe-Ni-Mo multi-component phase diagram.First,the single-phase region at a certain annealing temperature is obtained by combining CALPHAD method and machine learning,to avoid the formation of brittle phases.Then high yield strength points in the single-phase region are selected by electronegativity difference.The yield strength and plastic deformation behavior of the designed Co_(14)Cr_(30)Ni_(50)Mo_(6)alloy are measured to evaluate the proposed method.The validation experiments indicate this method is effective to predict high yield strength points in the whole compositional space.Meanwhile,the interactions between the high density of shear bands and dislocations contribute to the high ductility and good work hardening ability of Co_(14)Cr_(30)Ni_(50)Mo_(6)alloy.The method is helpful and instructive to property-oriented compositional design for multi-principal element alloys.

Nanoscale fluctuation of stacking fault energy strengthens multi-principal element alloys

Chemical randomness and the associated energy fluctuation are essential features of multi-principal ele-ment alloys(MPEAs).Due to these features,nanoscale stacking fault energy(SFE)fluctuation is a natural and independent contribution to strengthening MPEAs.However,existing models for conventional alloys(i.e.,alloys with one principal element)cannot be applied to MPEAs.The extreme values of SFEs required by such models are unknown for MPEAs,which need to calculate the nanoscale volume relevant to the SFE fluctuation.In the present work,we developed an analytic model to evaluate the strengthening ef-fect through the SFE fluctuation,profuse in MPEAs.The model has no adjustable parameters,and all parameters can be determined from experiments and ab initio calculations.This model explains available experimental observations and provides insightful guidance for designing new MPEAs based on the SFE fluctuation.It generally applies to MPEAs in random states and with chemical short-range order.

Microstructure and dry sliding wear behavior of laser clad AlCrNiSiTi multi-principal element alloy coatings

The approximately equimolar ratio A1CrNiSiTi multi-principal element alloy （MPEA） coatings were fab- ricated by laser cladding on Ti-6Al-4V （Ti64） alloy. Scanning electron microscopy （SEM）, equipped with an energy-dispersive spectroscopy （EDS）, and X-ray diffrac- tion （XRD） were used to characterize the microstructure and composition. Investigations show that the coatings consist of （Ti, Cr）5Si3 and NiA1 phases, formed by in situ reaction. The phase composition is initially explicated according to obtainable binary and ternary phase diagrams, and the formation Gibbs energy of TisSi3, VsSi3 and CrsSi3. Dry sliding reciprocating friction and wear tests of the A1CrNiSiTi coating and Ti64 alloy substrate without coating were evaluated. A surface mapping profiler was used to evaluate the wear volume. The worn surface was characterized by SEM-EDS. The hardness and wear resistance of the A1CrNiSiTi coating are well compared with that of the basal material （Ti64）. The main wear mechanism of the AICrNiSiTi coating is slightly adhesive transfer from GCrl5 counterpart, and a mixed layer com- posed of transferred materials and oxide is formed.

A cluster-plus-glue-atom composition design approach designated for multi-principal element alloys

Multi-principal element alloys(MPEAs)have shown extraordinary properties in different fields.However,the composition design of MPEAs is still challenging due to the complicated interactions among principal elements(PEs),and even more challenging with precipitates formation.Precipitation can be either beneficial or detrimental in alloys,thus it is important to control precipitates formation on purpose during alloy design.In this work,cluster-plus-glue-atom model(CGM)composition design method which is usually used to describe short-range order in traditional alloys has been successfully extended to MPEAs for precipitation design.The key challenge of extending CGM to MPEAs is the determination of center atom since there are no solvent or solute in MPEAs.Research has found that the element type of center atom was related not only with chemical affinity,but also with atomic volume difference in MPEAs,which has inevitable effect on atomic arrangement.Based on experimental data of MPEAs with precipitates,it was found that elements with either stronger chemical affinity or larger volume difference with other PEs would occupy the center site of clusters.Therefore,a cluster index(P_(C)),which considers both chemical affinity and atomic volume factors,was proposed to assist the determination of center atom in MPEAs.Based on the approach,a solid-solution Zr-Ti-V-Nb-Al BCC alloy was obtained by inhibiting the precipitation,while precipitation-strengthened Al-Cr-FeNi-V FCC alloy and Al-Co-Cr-Fe-Ni BCC alloy were designed by promoting the precipitation.Corresponding experimental results demonstrated that the approach could provide a relatively simple and accurate predication of precipitation and the compositions of precipitations were in line with PEs in cluster in MPEAs.The research may open an effective way for composition design of MPEAs with desired phase structure.

Short‑Term Splitting and Long‑Term Stability of Cuboidal Nanoparticles in Ni_(44)Co_(22)Cr_(22)Al_(6)Nb_(6) Multi‑Principal Element Alloy

Multi-principal element alloys(MPEAs)composed of thermally stable high-density cuboidal nanoparticles have revealed great potential for high-temperature applications.In this work,we systematically studied the growth behavior and coarsening kinetics of the cuboidal nanoparticles in Ni_(44)Co_(22)Cr_(22)Al_(6)Nb_(6) MPEA.In the initial stage of isothermal aging,the nanoparticles exhibit growth and split behavior,resulting in the improvement of mechanical performance,then the cuboidal nanoparticles retain superior thermal and mechanical stability during long-term isothermal aging.The 288 kJ/mol activation energy of Ni_(44)Co_(22)Cr_(22)Al_(6)Nb_(6) MPEA,which is higher than that in Ni-based superalloys,reveals the obvious elemental sluggish diffusion in Ni_(44)Co_(22)Cr_(22)Al_(6)Nb_(6) MPEA.Meanwhile,coarsening rate constant determined by the volume diffusion mechanism in Ni_(44)Co_(22)Cr_(22)Al_(6)Nb_(6) MPEA is 1–2 orders of magnitude less than that of the traditional Ni-based superalloys.The shortterm regulation and long-term stability of the cuboidal nanoparticles endow the Ni_(44)Co_(22)Cr_(22)Al_(6)Nb_(6) MPEA with superior mechanical performance and thermal stability for high temperature applications.

Rapid design and screen high strength U-based high-entropy alloys from first-principles calculations

Reducing the exploration of multi-principal element alloy space is a key challenge to design high-performance U-based high-entropy alloy(UHEA).Here,the best combination of multi-principal element can be efficiently acquired because proposed alloying strategy and screening criteria can substantially reduce the space of alloy and thus accelerate alloy design,rather than enormous random combinations through a trial-and-error approach.To choose the best seed alloy and suitable dopants,the screening criteria include small anisotropy,high specific modulus,high dynamical stability,and high ductility.We therefore find a shortcut to design UHEA from typical binary(UTi and UNb)to ternary(UTiNb),qua-ternary(UTiNbTa),and quinary(UTiNbTaFe).Finally,we find a best bcc senary UHEA(UTiNbTaFeMo),which has highest hardness and yield strength,while maintains good ductility among all the candidates.Compared to overestimation from empirical strength-hardness relationship,improved strength prediction can be achieved using a parameter-free theory considering volume mismatch and temperature effect on yield strength.This finding indicates that larger volume mismatch corresponds to higher yield strength,agreeing with the available measurements.Moreover,the dynamical stability and mechanical properties of candidates are greatly enhanced with increasing the number of multi-principal element,indicating the feasibility and effectiveness of adopted alloying strategy.The increasing of multi-principal element cor-responds to the increasing valence electron concentration(VEC).Alternatively,the mechanical properties significantly improve as increasing VEC,agreeing with measurements for other various bcc HEAs.This work can speed up research and development of advanced UHEA by greatly reducing the space of alloy composition.

cardiGAN:A generative adversarial network model for design and discovery of multi principal element alloys

Multi-principal element alloys(MPEAs),inclusive of high entropy alloys(HEAs),continue to attract significant research attention owing to their potentially desirable properties.Although MPEAs remain under extensive research,traditional(i.e.empirical)alloy production and testing are both costly and timeconsuming,partly due to the inefficiency of the early discovery process which involves experiments on a large number of alloy compositions.It is intuitive to apply machine learning in the discovery of this novel class of materials,of which only a small number of potential alloys have been probed to date.In this work,a proof-of-concept is proposed,combining generative adversarial networks(GANs)with discriminative neural networks(NNs),to accelerate the exploration of novel MPEAs.By applying the GAN model herein,it was possible to directly generate novel compositions for MPEAs,and to predict their phases.To verify the predictability of the model,alloys designed by the model are presented and a candidate produced-as validation.This suggests that the model herein offers an approach that can significantly enhance the capacity and efficiency of development of novel MPEAs.

Unusually high corrosion resistance in Mo_(x)CrNiCo medium entropy alloy enhanced by acidity in aqueous solution

High corrosion resistance of alloys is essential for their structural applications;however,most alloys suffer from degradation of their corrosion resistance with the increasing acidity of their surround-ings.Nonetheless,we developed a series of medium-entropy alloys(MEAs)in this work,which ex-hibit high strength,superior fracture toughness and ultra-high corrosion resistance,outperforming the variety of corrosion resistant alloys hitherto reported.Most interestingly,our MEAs exhibit an unusual anti-corrosion behavior and their corrosion resistance increases with acidity in Cl−containing solutions.Through extensive thermodynamic calculations,density functional theory(DFT)simulations and experi-ments,we reveal that the unusual anti-corrosion behavior of our MEAs can be attributed to their surface chemical complexity,which facilitates the physio-chemical-absorption of H_(2)O and O_(2)and thus the rapid formation of metastable medium entropy passive films that contain the lowest amount of defects,as compared to the passive films on conventional alloys reported in the literature.

Superfunctional high-entropy alloys and ceramics by severe plastic deformation

High-entropy alloys and ceramics containing at least five principal elements have recently received high attention for various mechanical and functional applications.The application of severe plastic deformation(SPD),particularly the high-pressure torsion method,combined with the CALPHAD(calculation of phase diagram) and first-principles calculations resulted in the development of numerous superfunctional high-entropy materials with superior properties compared to the normal functions of engineering materials.This article reviews the recent advances in the application of SPD to developing superfunctional high-entropy materials.These superfunctional properties include(ⅰ) ultrahigh hardness levels comparable to the hardness of ceramics in high-entropy alloys,(ⅱ) high yield strength and good hydrogen embrittlement resistance in high-entropy alloys;(ⅲ) high strength,low elastic modulus,and high biocompatibility in high-entropy alloys,(ⅳ) fast and reversible hydrogen storage in high-entropy hydrides,(ⅴ) photovoltaic performance and photocurrent generation on high-entropy semiconductors,(ⅵ) photocatalytic oxygen and hydrogen production from water splitting on high-entropy oxides and oxynitrides,and(ⅶ)CO_(2) photoreduction on high-entropy ceramics.These findings introduce SPD as not only a processing tool to improve the properties of existing high-entropy materials but also as a synthesis tool to produce novel high-entropy materials with superior properties compared with conventional engineering materials.