Uncertainty quantification of predicting stable structures for high-entropy alloys using Bayesian neural networks

High entropy alloys(HEAs)have excellent application prospects in catalysis because of their rich components and configuration space.In this work,we develop a Bayesian neural network(BNN)based on energies calculated with density functional theory to search the configuration space of the CoNiRhRu HEA system.The BNN model was developed by considering six independent features of Co-Ni,Co-Rh,CoRu,Ni-Rh,Ni-Ru,and Rh-Ru in different shells and energies of structures as the labels.The root mean squared error of the energy predicted by BNN is 1.37 me V/atom.Moreover,the influence of feature periodicity on the energy of HEA in theoretical calculations is discussed.We found that when the neural network is optimized to a certain extent,only using the accuracy indicator of root mean square error to evaluate model performance is no longer accurate in some scenarios.More importantly,we reveal the importance of uncertainty quantification for neural networks to predict new structures of HEAs with proper confidence based on BNN.

High-Entropy Alloys to Activate the Sulfur Cathode for Lithium-Sulfur Batteries

Sulfur element possesses an ultrahigh theoretical specific capacity,while the utilization of sulfur in the whole cathode is lower obviously owing to the sluggish kinetics of sulfur and discharged products,limiting the enhancement on energy density of lithium-sulfur batteries.Herein,for the first time,Fe_(0.24)Co_(0.26)Ni_(0.10)Cu_(0.15)Mn_(0.25)high-entropy alloy is introduced as the core catalytic host to activate the electrochemical performance of the sulfur cathode for lithium-sulfur batteries.It is manifested that Fe_(0.24)Co_(0.26)Ni_(0.10)Cu_(0.15)Mn_(0.25)high-entropy alloy nanocrystallites distributed on nitrogen-doped carbon exhibit high electrocatalytic activity toward the conversion of solid sulfur to solid discharged products across soluble intermediate lithium polysulfides.In particular,benefiting from the accelerated kinetics by high-entropy alloy nanocrystallites and synergistic adsorption by nitrogen-doped carbon,the cathode exhibits high reversible capacity of 1079.5 mAh g_(-cathode)^(-1)(high utilization of 89.4%)with the whole cathode as active material,instead of sulfur element.Moreover,under both lean electrolyte(3μmg^(-1))and ultrahigh sulfur loading(27.0 mg cm^(-2))condition,the high discharge capacity of 868.2 mAh g_(-cathode)^(-1)can be still achieved for the sulfur cathode.This strategy opens up a new path to explore catalytic host materials for enhancing the utilization of sulfur in the whole cathode for lithium-sulfur batteries.

Effect of Ti content on microstructure and properties of TixZrVNb refractory high-entropy alloys

This study aimed to investigate the microstructure and mechanical properties of TixZrVNb(x=1,1.5,2)refractory high-entropy alloys at room and elevated temperatures.The TiZrVNb alloy consisted of the body-centered cubic(bcc)matrix with a small amount of V2Zr phase.The Ti1.5ZrVNb and Ti2ZrVNb alloys exhibited a single-phase bcc structure.At room temperature,the tensile ductility of the as-cast alloys increased from 3.5%to 12.3%with the increase in the Ti content.The TixZrVNb alloys exhibited high yield strength at 600°C,and the ultimate yield strength was more than 900 MPa.Softening occurred at 800°C,but the ultimate yield strength could still exceed 200 MPa.Moreover,the TixZrVNb alloys displayed low densities but high specific yield strengths(SYSs).The lowest density of TixZrVNb alloys was only 6.12 g/cm^3,but the SYS could reach about 180 MPa·cm^3·g^−1,which is better than those of most reported high-entropy alloys(HEAs).

Effect of Ti content on microstructure and mechanical properties of CuCoFeNi high-entropy alloys

We prepared(CuCoFeNi)Tix(x=0,0.2,0.4,0.6,0.8,and 1.0)high-entropy alloys(HEAs)by vacuum arc melting and then investigated the effects of Ti on their microstructure and mechanical properties.When x was inreased to 0.6,the structure of the alloy transformed from their initial single face-centered cubic(fcc)structure into fcc+Laves mixed structure.The Laves phase was found to comprise Fe2Ti and be mainly distributed in the dendrite region.With increasing Ti content,both the Laves phase and the hardness of the alloy increased,whereas its yield and fracture strengths first increased and then decreased,reaching their highest value when x was 0.8.The(CuCoFeNi)Ti0.8 alloy exhibited the best overall mechanical properties,with yield and fracture strengths of 949.7 and 1723.4 MPa,respectively,a fracture strain of 27.92%,and a hardness of HV 461.6.

A new method of preparing high-performance high-entropy alloys through high-gravity combustion synthesis

A new method of high-gravity combustion synthesis(HGCS)followed by post-treatment(PT)is reported for preparing high-performance high-entropy alloys(HEAs),Cr0.9FeNi2.5V0.2Al0.5 alloy,whereby cheap thermite powder is used as the raw material.In this process,the HEA melt and the ceramic melt are rapidly formed by a strong exothermic combustion synthesis reaction and completely separated under a high-gravity field.Then,the master alloy is obtained after cooling.Subsequently,the master alloy is sequentially subjected to conventional vacuum arc melting(VAM),homogenization treatment,cold rolling,and annealing treatment to realize a tensile strength,yield strength,and elongation of 1250 MPa,1075 MPa,and 2.9%,respectively.The present method is increasingly attractive due to its low cost of raw materials and the intermediate product obtained without high-temperature heating.Based on the calculation of phase separation kinetics in the high-temperature melt,it is expected that the final alloys with high performance can be prepared directly across master alloys with higher high-gravity coefficients.

Microstructure Design of High-Entropy Alloys Through a Multistage Mechanical Alloying Strategy for Temperature-Stable Megahertz Electromagnetic Absorption

Developing megahertz(MHz)electromagnetic wave(EMW)absorption materials with broadband absorption,multi-temperature adaptability,and facile preparation method remains a challenge.Herein,nanocrystalline FeCoNiCr_(0.4)Cu_(0.2) high-entropy alloy powders(HEAs)with both large aspect ratios and thin intergranular amorphous layers are constructed by a multistage mechanical alloying strategy,aiming to achieve excellent and temperature-stable permeability and EMW absorption.A single-phase face-centered cubic structure with good ductility and high crystallinity is obtained as wet milling precursors,via precisely controlling dry milling time.Then,HEAs are flattened to improve aspect ratios by synergistically regulating wet milling time.FeCoNiCr_(0.4)Cu_(0.2) HEAs with dry milling 20 h and wet milling 5 h(D20)exhibit higher and more stable permeability because of larger aspect ratios and thinner intergranular amorphous layers.The maximum reflection loss(RL)of D20/SiO_(2) composites is greater than-7 dB with 5 mm thickness,and EMW absorption bandwidth(RL<-7 dB)can maintain between 523 and 600 MHz from-50 to 150℃.Furthermore,relying on the“cocktail effect”of HEAs,D20 sample also exhibits excellent corrosion resistance and high Curie temperature.This work provides a facile and tunable strategy to design MHz electromagnetic absorbers with temperature stability,broadband,and resistance to harsh environments.

Tribological properties of high-entropy alloys:A review

Tribology,which is the study of friction,wear,and lubrication,largely deals with the service performance of structural materials.For example,newly emerging high-entropy alloys(HEAs),which exhibit excellent hardness,anti-oxidation,anti-softening ability,and other prop-erties,enrich the wear-resistance alloy family.To demonstrate the tribological behavior of HEAs systematically,this review first describes the basic tribological characteristics of single-,dual-,and multi-phase HEAs and HEA composites at room temperature.Then,it summarizes the strategies that improve the tribological property of HEAs.This review also discusses the tribological performance at elevated temperatures and provides a brief perspective on the future development of HEAs for tribological applications.

Tensile strength prediction of dual-phase Al0.6CoCrFeNi high-entropy alloys

The evolution of the microstructure and tensile properties of dual-phase Al0.6CoCrFeNi high-entropy alloys(HEAs)subjected to cold rolling was investigated.The homogenized Al0.6CoCrFeNi alloys consisted of face-centered-cubic and body-centered-cubic phases,presenting similar mechanical behavior as the as-cast state.The yield and tensile strengths of the alloys could be dramatically enhanced to^1205 MPa and^1318 MPa after 50%rolling reduction,respectively.A power-law relationship was discovered between the strain-hardening exponent and rolling reduction.The tensile strengths of this dual-phase HEA with different cold rolling treatments were predicted,mainly based on the Hollomon relationship,by the strain-hardening exponent,and showed good agreement with the experimental results.

Deformation behavior and plastic instability of boronized Al0.25CoCrFeNi high-entropy alloys

Using thermochemical treatments,boronized layers were successfully prepared on Al0.25CoCrFeNi high-entropy alloys(HEAs).The thickness of the boronized layers ranged widely from 20 to 50μm,depending on the heat treatment time.Boronizing remarkably improved the surface hardness from HV 188 to HV 1265 after treating at 900°C for 9 h.Moreover,boronizing enhanced the yield strength of HEAs from 195 to 265 MPa but deteriorated the tensile ductility.Multiple crackings in the boride layers significantly decreased the plasticity.The insufficient work-hardening capacity essentially facilitated the plastic instability of the boronized HEAs.With decreasing substrate thickness,the fracture modes gradually transformed from dimples to quasi-cleavage and eventually to cleavage.

Powder metallurgy of high-entropy alloys and related composites: A short review

High-entropy alloys(HEAs)have attracted increasing attention because of their unique properties,including high strength,hardness,chemical stability,and good wear resistance.Powder metallurgy is one of the most important methods used to fabricate HEA materials.This paper introduces the methods used to synthesize HEA powders and consolidate HEA bulk.The phase transformation,microstructural evolution,and mechanical properties of HEAs obtained by powder metallurgy are summarized.We also address HEA-related materials such as ceramic–HEA cermets and HEA-based composites fabricated by powder metallurgy.

Phase,microstructure and compressive properties of refractory high-entropy alloys CrHfNbTaTi and CrHfMoTaTi

New refractory high-entropy alloys,CrHfNbTaTi and CrHfMoTaTi,derived from the well-known HfNbTaTiZr alloy through principal element substitution were prepared using vacuum arc melting.The phase components,microstructures,and compressive properties of the alloys in the as-cast state were investigated.Results showed that both alloys were composed of BCC and cubic Laves phases.In terms of mechanical properties,the yield strength increased remarkably from 926 MPa for HfNbTaTiZr to 1258 MPa for CrHfNbTaTi,whereas a promising plastic strain of around 15.0%was retained in CrHfNbTaTi.The morphology and composition of the network-shaped interdendritic regions were closely related to the improved mechanical properties due to elemental substitution.Dendrites were surrounded by an incompact interdendritic shell after Mo incorporation,which deteriorated yield strength and accelerated brittleness.

Composition formula of Al-TMs high-entropy alloys derived by cluster-plus-glue-atoms model and its experimental verification

High-entropy alloys(HEAs)are based on solid solutions which characterized by chemical short-range ordering(CSRO),but there is no accurate structural tool to address CSRO characteristic,which obstacles precise composition design for HEAs.In this study,based on the cluster-plus-glue-atoms model,the composition law of Al-TMs(TMs,transition metals)HEAs with BCC and FCC structures was revealed.In BCC structure,with five elements in equi-atomic ratio,the composition formula of Al-TMs HEAs can be expressed by a cluster formula[Al-M_(14)]Al_(3),and in non equi-atomic ratio can be expressed by[Al-M_(14)]Al,where M is the average atom of the TMs.But in FCC structure,both Al-TMs HEAs with five elements in equiatomic and non equi-atomic ratios can be expressed by a cluster formula[Al-M_(12)]Al.To confirm the effectiveness of cluster formula for Al-TMs,two alloys were designed,[Al-Ti_(4)V_(3)Nb_(4)Mo_(3)]Mo and[Al-Ti_(3)V_(3)Nb_(4)Mo_(4)]Al.Results show that the[Al-Ti_(3)V_(3)Nb_(4)Mo_(4)]Al alloy has both higher strength and higher plastic deformation at room temperature.Besides,[Al-Ti_(3)V_(3)Nb_(4)Mo_(4)]Al alloy shows slower soften effect at 800℃,contributed to its higher strength.By substituting Ta for some of Mo,the strength of[Al-Ti_(3)V_(3)Nb_(4)Mo_(3)Ta]Al at room temperature and high temperature drastically decreases,suggesting that Ta element deteriorates the properties of Al-TMs alloys.

Enhancement of Near-Field Radiative Heat Transfer based on High-Entropy Alloys

The enhancement of near-field radiative heat transfer(NFRHT)has now become one of the research hotspots in the fieldsof thermal management and imaging due to its ability to improve the performance of near-field thermoelectric devices and near-field imaging systems.In this paper,we design three structures(multilayer structure,nanoporous structure,and nanorod structure)based on high-entropy alloys to realize the enhancement of NFRHT.By combining stochastic electrodynamicsand Maxwell-Garnett's description of the effective medium,we calculate the radiative heat transfer under different parametersand find that the nanoporousstructure has the largest enhancement effect on NFRHT.The near-field heat transfer factor(q)of this structure(q=1.40×10^(9)W/(m^(2)·K))is three times higher than that of the planestructure(q=4.6×10^(8)W/(m^(2)·K)),and about two orders of magnitude higher than that of the SiO2plate.Thisresult providesa freshidea for the enhancement of NFRHT and will promote the application of high-entropy alloy materials in near-field heat radiation.

Influencing factors and mechanism of high-temperature oxidation of high-entropy alloys: A review

High-temperature oxidation is a common failure in high-temperature environments,which widely occur in aircraft engines and aerospace thrusters;as a result,the development of anti-high-temperature oxidation materials has been pursued.Ni-based alloys are a common high-temperature material;however,they are too expensive.High-entropy alloys are alternatives for the anti-oxidation property at high temperatures because of their special structure and properties.The recent achievements of high-temperature oxidation are reviewed in this paper.The high-temperature oxidation environment,temperature,phase structure,alloy elements,and preparation methods of high-entropy alloys are summarized.The reason why high-entropy alloys have anti-oxidation ability at high temperatures is illuminated.Current research,material selection,and application prospects of high-temperature oxidation are introduced.

Effect of Mo on microstructure,mechanical and corrosion properties of FeCrNiMnMox high-entropy alloys

Four FeCrNiMnMo_(x)(x=0,0.1,0.3,0.5,in molar ratio)high-entropy alloys(HEAs)were synthesized by vacuum arc melting to explore the potential impact of Mo on the microstructure,mechanical properties,and passivation and electrochemical behaviors in 0.5 M H_(2)SO_(4)solution.The results display that the FeCrNiMn alloy exhibits a single face-centered cubic(FCC)structure while the microstructures of the FeCrNiMnMo_(0.1),FeCrNiMnMo_(0.3),and FeCrNiMnMo_(0.5)alloys consist of the FCC andσphase.The appear of theσphase ascribed to the addition of Mo enhances the hardness and yield strength with the sacrifice of plasticity.The FeCrNiMnMox HEAs achieve the maximum hardness of 414 HV_(0.2)and the highest compressive yield strength of 830 MPa when x=0.5,but compressive fracture strain is lowered to 10.8%.X-ray photoelectron spectroscopy(XPS)and electrochemical analysis show that the passivation film in FeCrNiMnMox alloy mainly consists of chromium oxides and molybdenum oxides.Mo has a beneficial effect on the corrosion resistance of the FeCrNiMnMox HEAs in a 0.5 M H_(2)SO_(4)solution by increasing the corrosion potential(E_(corr))and decreasing the corrosion current density(I_(corr))and passivation current density(I_(pass)).The FeCrNiMnMo_(0.1)alloy shows the best corrosion resistance,mainly due to its passivation film consisting of a large proportion of chromium oxide(Cr_(2)O_(3)).More Mo additions promote the formation of the precipitate ofσphase and the matrix regions depleted Cr and Mo elements adverse to the resistance to preferential localized corrosion.

Laser metal deposition of refractory high-entropy alloys for high-throughput synthesis and structure-property characterization

Progress in materials development is often paced by the time required to produce and evaluate a large number of alloys with different chemical compositions.This applies especially to refractory high-entropy alloys(RHEAs),which are difficult to synthesize and process by conventional methods.To evaluate a possible way to accelerate the process,high-throughput laser metal deposition was used in this work to prepare a quinary RHEA,TiZrNbHfTa,as well as its quaternary and ternary subsystems by in-situ alloying of elemental powders.Compositionally graded variants of the quinary RHEA were also analyzed.Our results show that the influence of various parameters such as powder shape and purity,alloy composition,and especially the solidification range,on the processability,microstructure,porosity,and mechanical properties can be investigated rapidly.The strength of these alloys was mainly affected by the oxygen and nitrogen contents of the starting powders,while substitutional solid solution strengthening played a minor role.

Azo dye degradation behavior of AlFeMnTiM(M = Cr, Co, Ni) high-entropy alloys

Because of the potential carcinogenic effects and difficult degradation of azo dyes, their degradation has been a longstanding problem. The degradation of azo dye Direct Blue 6(DB6) using ball-milled(BM) high-entropy alloy(HEA) powders was characterized in this work. Newly designed AlFeMnTiM(M = Cr, Co, Ni) HEAs synthesized by mechanical alloying(MA) showed excellent performance in the degradation of azo dye DB6. The degradation efficiency of AlFeMnTiCr is approximately 19 times greater than that of the widely used commercial Fe–Si–B amorphous alloy ribbons and more than 100 times greater than that of the widely used commercial zero-valent iron(ZVI) powders. The galvanic-cell effect and the unique crystal structure are responsible for the good degradation performance of the BM HEAs. This study indicates that BM HEAs are attractive, valuable, and promising environmental catalysts for wastewater contaminated by azo dyes.

Microstructure characteristics and mechanical properties of NbMoTiVWSix refractory high-entropy alloys

Refractory high-entropy alloys are considered as potential structural materials for elevated temperature applications.To obtain refractory high-entropy alloys with high strength,different amounts of Si were added into the NbMoTiVW refractory high-entropy alloys.The effects of Si on the phase constitution,microstructure characteristics and mechanical properties of NbMoTiVWSi_(x) alloys were investigated.Results show that when the addition of Si is 0,0.025 and 0.05(molar ratio),the alloys are consisted of primary BCC and secondary BCC in the intergranular area.When the addition of Si is increased to 0.075 and 0.1,eutectic structure including silicide phase and secondary BCC phase is formed.The primary BCC phase shows dendritic morphology,and is refined by adding Si.The volume fraction of intergranular area is increased from 12.22%to 18.13%when the addition of Si increases from 0 to 0.1.The ultimate compressive strength of the NbMoTiVW alloy is improved from 2,242 MPa to 2,532 MPa.Its yield strength is also improved by the addition of Si,and the yield strength of NbMoTiVWSi_(0.1) reaches maximum of 2,298 MPa.However,the fracture strain of the alloy is decreased from 15.31%to 12.02%.The fracture mechanism of the alloys is changed from mixed fracture of ductile and quasi-cleavage to cleavage fracture with increasing of Si.The strengthening of alloys is attributed to the refinement of primary BCC phase,volume fraction increment of secondary BCC phase,and formation of eutectic structure by addition of Si.

Review of electrodeposition methods for the preparation of high-entropy alloys

High-entropy alloys(HEAs)are suitable for engineering applications requiring excellent mechanical,corrosion,thermal,and magnetic properties.In the last decade,electrodeposition has emerged as a promising synthesis technique for HEAs.Research has focused on the influence of procedure parameters on the deposition of different HEA layers and the effect of their microstructure on their corrosion and magnetic properties.This review of current literature provides comprehensive information on HEAs and the use of direct and pulse electrodeposition as a synthesis technique for these materials.This review also addresses the research gaps on HEA production via electrodeposition,such as using other ceramic particles instead of graphene oxide in composite structures based on HEAs.

As-cast microstructure and properties of non-equal atomic ratio TiZrTaNbSn high-entropy alloys

High-entropy alloys have been proved to be potential candidate materials in the biomedical field due to their balanced mechanical properties and excellent biocompatibility.The effects of atomic ratios on the as-cast microstructural evolution,mechanical properties,and electrochemical property of TiZrTaNbSn high-entropy alloys were studied systematically.The crystal structure of TiZrTaNbSn high-entropy alloys is single BCC phase,and the microstructural evolution is based on atomic ratio.The dendric structure,peritectic structure,pseudo eutectic and equiaxed grain,which are associated with element segregation,can be obtained by non-equal atomic ratio.Ti_(30)Zr_(20)Ta_(20)Nb_(20)Sn_(10)alloy demonstrates a high compressive strength and fracture strain,which are 2,571.8 MPa and 12%,respectively,and the fracture behavior is quasicleavage faults.The Ti_(45)Zr_(35)Ta_(5)Nb_(5)Sn_(10),Ti_(30)Zr_(20)Ta_(20)Nb_(20)Sn_(10)and Ti_(35)Zr_(25)Ta_(15)Nb_(15)Sn_(10)alloys show excellent corrosion resistance according to Nyquist diagram,polarization curves and corrosion morphology.Compared with TiZrTaNbSn alloy,the corrosion rate of Ti_(45)Zr_(35)Ta_(5)Nb_(5)Sn_(10) alloy increases by about 98.9%.It can be concluded that non-equal atomic ratios are effective for microstructure control and performance optimization.