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.

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.

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.

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.

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.

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.

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.

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.

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.

Phase classification of multi-principal element alloys via interpretable machine learning

There is intense interest in uncovering design rules that govern the formation of various structural phases as a function of chemical composition in multi-principal element alloys (MPEAs).In this paper,we develop a machine learning (ML) approach built on the foundations of ensemble learning,post hoc model interpretability of black-box models,and clustering analysis to establish a quantitative relationship between the chemical composition and experimentally observed phases of MPEAs.The originality of our work stems from performing instance-level (or local) variable attribution analysis of ML predictions based on the breakdown method,and then identifying similar instances based on k-means clustering analysis of the breakdown results.We also complement the breakdown analysis with Ceteris Paribus profiles that showcase how the model response changes as a function of a single variable,when the values of all other variables are fixed.Results from local model interpretability analysis uncover key insights into variables that govern the formation of each phase.Our developed approach is generic,model-agnostic,and valuable to explain the insights learned by the black-box models.An interactive web application is developed to facilitate model sharing and accelerate the design of MPEAs with targeted properties.

Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys

Refractory multi-principal element alloys(RMPEAs)are promising materials for high-temperature structural applications.Here,we investigate the role of short-range ordering(SRO)on dislocation glide in the MoNbTi and TaNbTi RMPEAs using a multi-scale modeling approach.Monte carlo/molecular dynamics simulations with a moment tensor potential show that MoNbTi exhibits a much greater degree of SRO than TaNbTi and the local composition has a direct effect on the unstable stacking fault energies(USFEs).From mesoscale phase-field dislocation dynamics simulations,we find that increasing SRO leads to higher mean USFEs and stress required for dislocation glide.The gliding dislocations experience significant hardening due to pinning and depinning caused by random compositional fluctuations,with higher SRO decreasing the degree of USFE dispersion and hence,amount of hardening.Finally,we show how the morphology of an expanding dislocation loop is affected by the applied stress.

Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation

Here the discovery of refractory multi-principal element alloys(MPEAs)with high-temperature strength and stability is pursued within a constrained and application-relevant design space.A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family.A subset of ternary systems that contain large areas in composition–temperature space with high strength and robust BCC phase stability is found.Twelve sets of high-performing alloys are identified,each set optimized for one combination of phase constraint,optimization target,and temperature range.Preliminary mechanical tests support the viability of the method.This work highlights the importance of considering phase stability,exploring non-equiatomic regions of composition space,and applying application-relevant constraints.Parts I and II provide three down-selection techniques for identifying high-performing BCC refractory MPEAs,design guidelines,and many candidates predicted to have BCC phase stability and strengths 2–3 times higher than any reported to date.

Distilling physical origins of hardness in multi-principal element alloys directly from ensemble neural network models

Despite a plethora of data being generated on the mechanical behavior of multi-principal element alloys,a systematic assessment remains inaccessible via Edisonian approaches.We approach this challenge by considering the specific case of alloy hardness,and present a machine-learning framework that captures the essential physical features contributing to hardness and allows high-throughput exploration of multi-dimensional compositional space.The model,tested on diverse datasets,was used to explore and successfully predict hardness in Al_(x)Ti_(y)(CrFeNi)_(1-x-y),Hf_(x)Co_(y)(CrFeNi)_(1-x-y)and Al_(x)(TiZrHf)_(1-x)systems supported by data from density-functional theory predicted phase stability and ordering behavior.The experimental validation of hardness was done on TiZrHfAlx.The selected systems pose diverse challenges due to the presence of ordering and clustering pairs,as well as vacancy-stabilized novel structures.We also present a detailed model analysis that integrates local partial-dependencies with a compositional-stimulus and model-response study to derive material-specific insights from the decision-making process.

Toward understanding the role of genomic repeat elements in neurodegenerative diseases

Neurodegenerative diseases cause great medical and economic burdens for both patients and society;however, the complex molecular mechanisms thereof are not yet well understood. With the development of high-coverage sequencing technology, researchers have started to notice that genomic repeat regions, previously neglected in search of disease culprits, are active contributors to multiple neurodegenerative diseases. In this review, we describe the association between repeat element variants and multiple degenerative diseases through genome-wide association studies and targeted sequencing. We discuss the identification of disease-relevant repeat element variants, further powered by the advancement of long-read sequencing technologies and their related tools, and summarize recent findings in the molecular mechanisms of repeat element variants in brain degeneration, such as those causing transcriptional silencing or RNA-mediated gain of toxic function. Furthermore, we describe how in silico predictions using innovative computational models, such as deep learning language models, could enhance and accelerate our understanding of the functional impact of repeat element variants. Finally, we discuss future directions to advance current findings for a better understanding of neurodegenerative diseases and the clinical applications of genomic repeat elements.

High-density dislocation and ductile precipitate synergistically reinforce d TiAl/Ni-based superalloy joint using novel multi-principal element interlayer

An extremely high-strength TiAl/Ni-based superalloy dissimilar joint was obtained using a designed Ni_(25)Zr_(25)Sn_(20)Cu_(10)Hf_(10)Cr_(5)Fe_(5)multi-principal element interlayer via contact reaction brazing.It was found that a joint mainly composed of eutectic structure of(Ni)ss,(Ni,Cr,Fe)ss,and(Cr,Ni,Fe,Mo)ss,as well as micro-nano precipitates of(Ti)ss and(Hf,Zr)ss,could be achieved through the interaction between the interlayer and the base metals.The joint exhibited a shear strength of 498 MPa when brazed at 1190°C for 10 min,while the fracture occurred within the TiAl base metal,and the retention rate of high-temperature(HT)strength(650°C)was∼100%.The strengthening mechanism of the brazed joint was systematically discussed by transmission electron microscopy(TEM).It was shown that high-density dis-locations existed in each phase of the seam as well as twinning and stacking faults existed in the micro-nano precipitates,caused by a mass of solute atoms,greatly strengthened the joint.At HTs,the dislocation strengthening effect weakened due to grain recovery and recrystallization,but the joint could be addi-tionally toughened by multi-cracking.Meanwhile,granular(Ti)ss dispersed through the seam and ductile reticular structure(Ni)ss toughened the joint via the mechanism of crack termination and bridging.The proposed method provides a new approach for high strength and heat resistance joining of TiAl/Ni-based superalloy in aeroengine components.

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.

Investigation of the block toppling evolution of a layered model slope by centrifuge test and discrete element modeling

Primary toppling usually occurs in layered rock slopes with large anti-dip angles.In this paper,the block toppling evolution was explored using a large-scale centrifuge system.Each block column in the layered model slope was made of cement mortar.Some artificial cracks perpendicular to the block column were prefabricated.Strain gages,displacement gages,and high-speed camera measurements were employed to monitor the deformation and failure processes of the model slope.The centrifuge test results show that the block toppling evolution can be divided into seven stages,i.e.layer compression,formation of major tensile crack,reverse bending of the block column,closure of major tensile crack,strong bending of the block column,formation of failure zone,and complete failure.Block toppling is characterized by sudden large deformation and occurs in stages.The wedge-shaped cracks in the model incline towards the slope.Experimental observations show that block toppling is mainly caused by bending failure rather than by shear failure.The tensile strength also plays a key factor in the evolution of block toppling.The simulation results from discrete element method(DEM)is in line with the testing results.Tensile stress exists at the backside of rock column during toppling deformation.Stress concentration results in the fragmented rock column and its degree is the most significant at the slope toe.

Design of low-alloying and high-performance solid solution-strengthened copper alloys with element substitution for sustainable development

Solid solution-strengthened copper alloys have the advantages of a simple composition and manufacturing process,high mechanical and electrical comprehensive performances,and low cost;thus,they are widely used in high-speed rail contact wires,electronic component connectors,and other devices.Overcoming the contradiction between low alloying and high performance is an important challenge in the development of solid solution-strengthened copper alloys.Taking the typical solid solution-strengthened alloy Cu-4Zn-1Sn as the research object,we proposed using the element In to replace Zn and Sn to achieve low alloying in this work.Two new alloys,Cu-1.5Zn-1Sn-0.4In and Cu-1.5Zn-0.9Sn-0.6In,were designed and prepared.The total weight percentage content of alloying elements decreased by 43%and 41%,respectively,while the product of ultimate tensile strength(UTS)and electrical conductivity(EC)of the annealed state increased by 14%and 15%.After cold rolling with a 90%reduction,the UTS of the two new alloys reached 576 and 627MPa,respectively,the EC was 44.9%IACS and 42.0%IACS,and the product of UTS and EC(UTS×EC)was 97%and 99%higher than that of the annealed state alloy.The dislocations proliferated greatly in cold-rolled alloys,and the strengthening effects of dislocations reached 332 and 356 MPa,respectively,which is the main reason for the considerable improvement in mechanical properties.