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Solid solution strengthening of high-entropy alloys from first-principles study

Journal of Materials Science & Technology 2022年第26期121卷 105-116页

作者： H.L.Zhang D.D.Cai X.Sun H.Huang S.Lu Y.Z.Wang Q.M.Hu L.Vitos X.D.Ding State Key Laboratory for Mechanical Behavior of Materials Frontier Institute of Science and TechnologyXi’an Jiaotong UniversityXi’an 710049China Key Laboratory of Shaanxi Province for Craniofacial Precision Medicine Research College of StomatologyXi’an Jiaotong UniversityXi’an 710049China Department of Materials Science and Engineering The Ohio State University2041 College RoadColumbusOH 43210United States Institute of Metal Research Chinese Academy of SciencesShenyang 110016China Science and Technology on Surface Physics and Chemistry Laboratory Jiangyou 621908China Applied Materials Physics Department of Materials Science and EngineeringRoyal Institute of TechnologyStockholm SE-10044Sweden

Solid solution strengthening(SSS)is one kind of strengthening mechanisms and plays an important role in alloy design,in particular for single-phase alloys including high-entropy alloys(HEAs).The classical Labusch–Nabarro model and its expansions are most widely applicable to treating SSS of solid solution alloys including both conventional alloys(CAs)and HEAs.In this study,the SSS effects in a series of Febased CAs and HEAs are investigated by using the classical Labusch–Nabarro model and its expansions.The size misfit and shear modulus misfit parameters are derived from first-principles calculations.Based on available experimental data in combination with empirical SSS model,we propose fitting constants(i.e.,the ratio between experimental hardness and predicted SSS effect)for these two families of alloys.The predicted host/alloy family-dependent fitting constants can be used to estimate the hardness of these SSS alloys.General agreement between predicted and measured hardness values is satisfactory for both CAs and HEAs,implying that the proposed approach is reliable and successful.

关键词： Alloys Solid solution strengthening Hardness Size misfit parameter Shear modulus misfit parameter First-principles calculations

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Quantifying Solid solution strengthening in Nickel-Based Superalloys via High-Throughput Experiment and Machine Learning

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Computer Modeling in Engineering & Sciences 2023年第5期135卷 1521-1538页

作者： Zihang Li Zexin Wang Zi Wang Zijun Qin Feng Liu Liming Tan Xiaochao Jin Xueling Fan Lan Huang State Key Laboratory of Powder Metallurgy Central South UniversityChangsha410083China AECC Commercial Aircraft Engine Co. Ltd.Shanghai200241China State Key Laboratory for Strength and Vibration of Mechanical Structures School of Aerospace EngineeringXi’an710049China

Solid solution strengthening(SSS)is one of the main contributions to the desired tensile properties of nickel-based superalloys for turbine blades and disks.The value of SSS can be calculated by using Fleischer’s and Labusch’s theories,while the model parameters are incorporated without fitting to experimental data of complex alloys.In thiswork,four diffusionmultiples consisting of multicomponent alloys and pure Niare prepared and characterized.The composition and microhardness of singleγphase regions in samples are used to quantify the SSS.Then,Fleischer’s and Labusch’s theories are examined based on high-throughput experiments,respectively.The fitted solid solution coefficients are obtained based on Labusch’s theory and experimental data,indicating higher accuracy.Furthermore,six machine learning algorithms are established,providing a more accurate prediction compared with traditional physical models and fitted physical models.The results show that the coupling of highthroughput experiments and machine learning has great potential in the field of performance prediction and alloy design.

关键词： Multicomponent diffusion multiples Solid solution strengthening strengthening models machine learning

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Tailoring grain growth and Solid solution strengthening of single-phase CrCoNi medium-entropy alloys by solute selection

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Journal of Materials Science & Technology 2020年第19期54卷 196-205页

作者： G.W.Hu L.C.Zeng H.Du X.W.Liu Y.Wu P.Gong Z.T.Fan Q.Hu E.P.George Key Laboratory of Metallurgical Equipment and Control Technology Ministry of EducationWuhan University of Science and TechnologyWuhan 430081China Hubei Key Laboratory of Mechanical Transmission and Manufacturing Engineering Wuhan University of Science and TechnologyWuhan 430081China State Key Laboratory of Materials Processing and Die&Mould Technology Huazhong University of Science and TechnologyWuhan 430074China State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China Institute of Applied Physics Jiangxi Academy of SciencesNanchang 330029China Oak Ridge National Laboratory Materials Science and Technology DivisionOak RidgeTN37831USA Department of Materials Science and Engineering University of TennesseeKnoxvilleTN37996USA

In the present study,we selected solutes to be added to the Cr Co Ni medium-entropy alloy(MEA)based on the mismatch of self-diffusion activation energy(SDQ)between the alloying elements and constituent elements of the matrix,and then investigated their grain growth behavior and mechanical properties.Mo and Al were selected as the solutes for investigation primarily because they have higher and lower SDQ,respectively,than those of the matrix elements;a secondary factor was their higher and lower shear modulus.Their concentrations were fixed at 3 at.%each because previous work had shown these compositions to be single-phase solid solutions with the face-centered cubic structure.Three alloys were produced by arc melting,casting,homogenizing,cold rolling and annealing at various temperatures and times to produce samples with different grain sizes.They were(a)the base alloy Cr Co Ni,(b)the base alloy plus 3 at.%Mo,and(c)the base alloy plus 3 at.%Al.The activation energies for grain growth of the Cr Co Ni,Cr Co Ni-3Mo and CrCo Ni-3Al MEAs were found to be^251,~368 and^219 k J/mol,respectively,consistent with the notion that elements with higher SDQ(in this study Mo)retard grain growth(likely by a solute-drag effect),whereas those with lower values(Al)accelerate grain growth.The roomtemperature tensile properties show that Mo increases the yield strength by^40%but Al addition has a smaller strengthening effect consistent with their relative shear moduli.The yield strength as a function of grain size for the three single-phase MEAs follows the classical Hall-Petch relationship with much higher slopes(>600 MPaμm-0.5)than traditional solid solutions.This work shows that the grain growth kinetics and Solid solution strengthening of the Cr Co Ni MEA can be tuned by selecting solute elements that have appropriate diffusion and physical properties.

关键词： Medium and high entropy alloys Solute-drag effect Microstructure Grain growth kinetics Solid solution strengthening

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A revisit to the role of Mo in an MP35N superalloy:An experimental and theoretical study

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Journal of Materials Science & Technology 2023年第26期157卷 60-70页

作者： Qing Cheng Jinyong Mo Xiaoqing Li Xiandong Xu Center for High Resolution Electron Microscopy College of Materials Science and EngineeringHunan UniversityChangsha 410082China Institute of Massive Amorphous Metal Science School of Materials Science and Physics China University of Mining and TechnologyXuzhou 221116China Department of Materials Science and Engineering Applied Materials Physics KTH-Royal Institute of TechnologyStockholm SE-10044Sweden

Molybdenum(Mo)has been recognized as an essential alloying element of the MP35N(Co_(35.4)Cr_(22.9)Ni_(35.5)Mo_(6.2),at.%)superalloy for enhancing strength and corrosion resistance.However,a full understanding of the addition of Mo on microstructure and mechanical properties of the Mo-free parent alloy is lacking.In this work,we consider five(Co_(37.7)Cr_(24.4)Ni_(37.9))_(100-x)Mo_(x)(x=0,0.7,2.0,3.2,and 6.2)alloys,and reveal that yield/tensile strength and ductility are continuously increased for these alloys with increasing Mo content while a single-phase face-centered cubic structure remains unchanged.It is found that strong Solid solution strengthening(SSS)is a main domain to the improved yield strength,whereas grain boundaries are found to soften by the Mo addition.The first-principles calculations demonstrate that a severe local lattice distortion contributes to the enhanced SSS,and the grain boundary softening effect is mostly associated with the decreased shear modulus.Both first-principles calculations and scanning transmission electron microscopy observations reveal that the stacking fault energy(SFE)reduces by the Mo addition.The calculated SFE value decreases from 0.4 mJ/m^(2) to-11.8 mJ/m^(2) at 0 K as Mo content increases from 0 at.%to 6.2 at.%,and experimentally measured values of SFE at room temperature for both samples are about 18 mJ/m^(2) and 9 mJ/m^(2),respectively.The reduction of SFE promoted the generation of stacking faults and deformation twins,which sustain a high strain hardening rate,thus postponing necking instability and enhancing tensile strength and elongation.

关键词： Mo addition Solid solution strengthening Grain boundary softening Local lattice distortion First-principles simulations Stacking fault energy Deformation twin

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The intrinsic strength prediction by machine learning for refractory high entropy alloys

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钨科技(英文) 2023年第4期5卷 531-538页

作者： Yong-Gang Yan Kun Wang Kazuo Inamori School of Engineering Alfred UniversityAlfredNY14802USA

Herein,we trained machine learning(ML)model to quickly and accurately conduct the strength prediction of refractory high entropy alloys(RHEAs)matrix.Gradient Boosting(GB)regression model shows an outstanding performance against other ML models.In addition,the heat of fusion and atomic size difference is shown to be paramount to the strength of the high entropy alloys(HEAs)matrix.In addition,we discussed the contribution of each feature to the Solid solution strengthening(SSS)of HE As.The excellent predictive accuracy shows that the GB model can be efficient and reliable for the design of RHEAs with desired strength.

关键词： Refractory high entropy alloys Solid solution strengthening Machine learning Lattice distortion Heat of fusion

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Effects of V Addition on Microstructural Evolution and Mechanical Properties of AlCrFe_(2)Ni_(2) High‑Entropy Alloys

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Acta Metallurgica Sinica(English Letters) 2023年第3期36卷 391-404页

作者： Shougang Duan Qian Zhang Wenxuan Li Yong Dong Beibei Jiang Shichao Liu Chuanqiang Li Zhengrong Zhang School of Materials and Energy Guangdong University of TechnologyGuangzhou 510006China GDUT Analysis and Test Center Guangdong University of TechnologyGuangzhou 510006China School of Tron and Steel Soochow UniversitySuzhou 215021China

The effects of vanadium addition on the microstructural evolution and mechanical properties of AlCrFe_(2)Ni_(2) high-entropy alloy(HEA)were investigated.The results showed that the AlCrFe_(2)Ni_(2)V_(0.2) HEA was composed of FCC phase,disordered BCC phase,and ordered BCC(B2)phase.With the increase in vanadium content,the formation of FCC phase was inhibited,and a transition from FCC phase to BCC phase occurred.The FCC phase disappeared completely when the value of x exceeds 0.4 in AlCrFe_(2)Ni_(2)V_(x) HEAs.Besides,the amplitude-modulated microstructure morphology transformed from a B2 phase matrix with dispersed BCC nano-phase into an alternating interconnected B2 and BCC phases.Vanadium element has the function of stabilizing BCC phase and B2 phase in AlCrFe_(2)Ni_(2)V_(x) alloys.The hardness of AlCrFe_(2)Ni_(2)V_(x) alloys increased from HV 332.4 to HV 590.7,while the yield strength increased from 765 to 1744.6 MPa with increasing vanadium content,which was mainly due to the decreasing content of FCC phase and the Solid solution strengthening of vanadium element.At the same time,the compression ratio of the alloys decreased with the disappearance of the FCC phase.Among the alloys,the AlCrFe_(2)Ni_(2)V_(0.2) alloy possessed the most excellent comprehensive mechanical properties with yield strength,fracture strength,and compressive ratio 1231.1,2861.9 MPa,and 44.5%,respectively.

关键词： High-entropy alloys Microstructure Phase transformation Mechanical properties Solid solution strengthening

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Ultra-high strength Mg-Li alloy with B2 particles and spinodal decomposition zones

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Fundamental Research 2023年第3期3卷 430-433页

作者： Shun Zhang Ruizhi Wu Feng Zhong Xiaochun Ma Xiang Wang Qiang Wu Key Laboratory of Superlight Materials&Surface Technology(Ministry of Education) Harbin Engineering UniversityHarbin 150001China College of Science Heihe UniversityHeihe 164300China

The bcc-structured Mg-Li alloy is currently the engineering metallic material with the lowest density,but it has not been widely used due to its low strength.In this paper,alloying Zn effectively improves the strength of the bcc-structured Mg-Li alloy.Due to the semi-coherent B2 structured nanoparticles,the compressive yield strength of the as-cast Mg-13Li-9Zn alloy reaches higher than 300 MPa.Due to the Solid solution strengthening of Zn and the spinodal zone,the compressive yield strength of the as-quenched Mg-13Li-15Zn(LZ1315)alloy immediately increases to 400 MPa.In addition,the as-quenched LZ1315 alloy exhibits natural aging strengthening behavior.Due to the precipitation of B2 nanoparticles,the yield strength of the peak aged alloy is up to 495 MPa.

关键词： Mg-Li alloy Alloying Zn Semi-coherent B2 structure Solid solution strengthening Natural aging strengthening

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A novel HfNbTaTiV high-entropy alloy of superior mechanical properties designed on the principle of maximum lattice distortion

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Journal of Materials Science & Technology 2021年第20期79卷 109-117页

作者： Zibing An Shengcheng Mao Yinong Liu Li Wang Hao Zhou Bin Gan Ze Zhang Xiaodong Han Beijing Key Lab of Microstructure and Property of Advanced Materials Faculty of Materials and ManufacturingBeijing University of TechnologyBeijing100124China Department of Mechanical Engineering The University of Western AustraliaPerthWA6009Australia Nano and Heterogeneous Structural Materials Center School of Materials Science and EngineeringNanjing University of Science and TechnologyNanjing210094China Beijing Key Laboratory of Advanced High Temperature Materials Central Iron and Steel Research InstituteBeijing100081China State Key Laboratory of Silicon Materials Department of Materials Science and EngineeringZhejiang UniversityHangzhou310058China

This paper reports a synergistic design of high-performance BCC high-entropy alloy based on the combined consideration of the principles of intrinsic ductility of elements,maximum atomic size difference for Solid solution strengthening and the valence electron concentration criterion for ductility.The single-phase BCC HfNbTaTiV alloy thus designed exhibited a high compressive yield strength of 1350 MPa and a high compressive ductility of>45%at the room temperature.This represents a 50%increase in yield strength relative to a HfNbTaTiZr alloy.This is attributed to the maximized Solid solution strengthening effect caused by lattice distortion,which is estimated to be 1094 MPa.The alloy was also able to retain 53%of its yield strength and 77%of its ductility at 700℃.These properties are superior to those of most refractory BCC high-entropy alloys reported in the literature.

关键词： High-entropy alloy Solid solution strengthening strengthening mechanism Mechanical properties

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strengthening in Al-,Mo-or Ti-doped CoCrFeNi high entropy alloys:A parallel comparison

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Journal of Materials Science & Technology 2021年第35期94卷 264-274页

作者： Xi Li Zhongtao Li Zhenggang Wu Shijun Zhao Weidong Zhang Hongbin Bei Yanfei Gao College of Materials Science and Engineering&Hunan Province Key Laboratory for Spray Deposition Technology and Application Hunan UniversityChangsha 410082China Department of Mechanical Engineering City University of Hong KongHong KongChina epartment of Materials Science and Engineering Center of Electron Microscopy and State Key Laboratory of Silicon MaterialsZhejiang UniversityHangzhou 310027China Department of Materials Science and Engineering University of TennesseeKnoxvilleTN 37996United States

In the current work,a parallel comparison of the influence of Al,Mo and Ti,on the microstructure and strengthening of the CoCrFeNi alloy was conducted.To achieve this,inconsistencies on variables including the extent of alloying,thermomechanical processing and property-evaluation method were avoided.Microstructurally,following cold-rolling,annealing of the 4 at.%Al-doped alloys at 800-1000℃ did not result in phase separation;nevertheless,that of the 4 at.%Mo-and Ti-doped alloys led to the respective formation ofσandηphase and,consequently,caused extra strengthening through the Orowan dislocation bypassing mechanism.Our systematic qualitative analysis and DFT calculations showed that Al and Ti are more effective than Mo in reducing the stacking fault energy(SFE)of the CoCrFeNi alloy,because they can induce more considerable deformation of electronic density,making the gliding of atomic layers easier.Following identical thermomechnical processing,Al-,Mo-,and Ti-doping causes different extent of Solid solution strengthening and grain boundary strengthening.Mo causes the most pronounced Solid solution strengthening but does not benefit the grain boundary strengthening;in contrast,the effectiveness of grain boundary strengthening is boosted by the doping Al and Ti.Current analyses support that Labusch instead of Fleischer mechanism is applicable to explain the differences in Solid solution strengthening,and the observed differences in grain boundary strengthening arise from the different tendency of Al,Mo and Ti to reduce the SFE of CoCrFeNi.In addition,we determined the value of the dimensionless parameter f in the Labusch model for CoCrFeNi-based alloys and observed a close relation between Hall-Petch slope and SFE.Although more in-depth studies are needed to provide full and mechanistic understandings,both these findings in fact presents significant values toward designing novel singlephase high-strength CoCrFeNi-based alloys through manipulating the solid solution and grain boundary strengthening by compositional

关键词： CoCrFeNi alloy Compositional effect Solid solution strengthening Grain boundary strengthening Precipitation strengthening Stacking fault energy

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

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International Journal of Minerals,Metallurgy and Materials 2024年第5期31卷 826-832页

作者： Jiaqiang Li Hongtao Zhang Jingtai Sun Huadong Fu Jianxin Xie Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China Key Laboratory for Advanced Materials Processing(MOE) University of Science and Technology BeijingBeijing 100083China Beijing Laboratory of Metallic Materials and Processing for Modern Transportation University of Science and Technology BeijingBeijing 100083China Liaoning Academy of Materials Shenyang 110004China

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.

关键词： element substitution copper alloy Solid solution strengthening microstructure and performance

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