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Effect of order–disorder transition on thermodynamic and electronic properties of σ and χ phases in W–Re alloy: the first-principles calculation

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Tungsten 2025年第1期 195-213页

作者： Zhi-Peng Zhu Dian Jia william yi wang Jun-Lei yin Xing-Yu Gao Shu-Feng Yang Hai-Feng Song Jin-Shan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical University Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics School of Metallurgical and Ecological Engineering University of Science and Technology Beijing

The Tungsten-Rhenium(W-Re) alloys,celebrated for their high melting point,strength at elevated temperatures,electrical resistivity,and radiation resistance,have been widely utilized in high-temperature components,aerospace,electronics,and nuclear *** constituents of the topologically close-packed(TCP) phases,the sigma phase(σ) and chi phase(χ) formed within W-Re alloys wield considerable influence on the mechanical properties and the stability of the *** calculations were utilized in the present work to explore the structural,thermodynamic,and electronic properties of both ordered and disordered configurations within the σ and χ phases,culminating in a systematic elucidation of the higher phase stability exhibited by the ordered *** is found that the bulk modulus of these two phases is directly proportional to the concentration of Re in the alloy,while the equilibrium volume is inversely *** thermodynamic parameters of the σ and χ phases are calculated via the mean-field potential *** similar trends observed in the isobaric heat capacity,enthalpy increment,and entropy change curves for these two phases suggest they possess comparable thermodynamic *** is noteworthy that the contribution of ionic vibrations predominantly affects the isobaric heat capacity,while the contribution of thermal electronic excitations increases linearly with *** the structure and thermodynamic properties of TCP phases in W-Re alloys at low temperatures has profound significance for optimizing material performance,microstructures features,establishing theoretical foundations,and predicting material behavior.

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Nanophase precipitation and strengthening in a dual-phase Al_(0.5)CoCrFeNi high-entropy alloy

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Journal of Materials Science & Technology 2021年第13期72卷 1-7页

作者： Haoxue Yang Jinshan Li Xiangyu Pan william yi wang Hongchao Kou Jun wang State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China

Precipitation-hardening in fcc-based high-entro py alloys(HEAs)have usually been realized by introducing complex intermetallic *** this study,enhanced strength is ascribed to the existence of L1_(2) precipitates and B2/bcc conjoint phases in the fcc *** nano-size particles in the Al_(0.5)CoCrFeNi HEA are produced by cold-rolling,followed by intermediate-temperature-annealing at 650℃.For L1_(2) ordering,the initial granular structure has transformed into lamella structure and then kept stable when the holding time prolonged to 200 *** formation of this conjoint B2/bcc driven by the concentration profiles takes place when the diffusion process of elements is sufficient after long-time *** on the microstructure analysis,changes in mechanical properties are associated with the shape,size scale and volume fraction of the *** peak ultimate tensile stress reaches 1221.5 MPa,1.97 times compared with the as-cast alloy,remaining plasticity of 21.3%.

关键词： High-entropy alloy L12 phase B2 phase Precipitation strengthening

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Hot Deformation and Subsequent Annealing on the Microstructure and Hardness of an Al0.3CoCrFeNi High-entropy Alloy

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Acta Metallurgica Sinica(English Letters) 2021年第11期34卷 1527-1536页

作者： Jun wang Hongchao Li Haoxue Yang Yu Zhang william yi wang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'an 710072China

The infl uence of simple thermomechanical processing such as hot deformation and heat treatment on the microstructure and hardness of an Al0.3CoCrFeNi high-entropy alloy has been *** show that the relatively high deformation temperature can induce discontinuous dynamic recrystallization with fine grains initially nucleating at the elongated grain *** transition from partial recrystallization to fully recrystallization,as well as the precipitation behavior after annealing,has been described in *** bcc precipitation and completely recrystallized grains can be observed after annealing at 1000℃.Based on detailed microstructure analysis,the decrease in hardness value is shown to be related to both dynamic recrystallization and dynamic recovery which lead to softening.

关键词： High-entropy alloy Hot deformation Annealing Microstructure Recrystallization

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Tailoring mechanical and magnetic properties of AlCoCrFeNi high-entropy alloy via phase transformation

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Journal of Materials Science & Technology 2021年第14期73卷 83-90页

作者： Chendong Zhao Jinshan Li Yudong Liu william yi wang Hongchao Kou Eric Beaugnon Jun wang State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'an710072PR China Univ.Grenoble Alpes INSA ToulouseUniv.Toulouse Paul SabatierEMFLCNRSLNCMI38000GrenobleFrance

Phase constitutions,either changed by alloying or by phase transformation,are the key factors to determine the magnetic and mechanical performances of high-entropy alloys(HEAs).Using the AlCoCrFeNi HEA as a candidate alloy,this paper demonstrates the effect of phase transformation on both the mechanical and magnetic properties in the multi-phase *** increasing heat treatment temperature,the sigma(σ)and face-centered-cubic(FCC)phases disappeared at 1000℃and 1200℃,*** volume fraction changes ofσ,FCC and body-centered-cubic(BCC)phases have divergent effects on mechanical and magnetic *** excellent strength-ductility combination will be achieved as the disappearance ofσphase and formation of FCC *** for the magnetic properties,the volume fraction of BCC phase plays a major role in determining its saturation *** the volume fraction change of BCC phase is not evident,the higher volume fraction of FCC phase will influence its magnetization at 2 *** present work might provide insights into analyzing the evolution of both mechanical and magnetic properties of HEAs caused by complex phase transformation.

关键词： High-entropy alloy Phase transformation Mechanical property Magnetic property

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Evolution of microstructure and hardness in a dual-phase Al0.5CoCrFeNi high-entropy alloy with different grain sizes

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Rare Metals 2020年第2期39卷 156-161页

作者： Hao-Xue Yang Jin-Shan Li Tong Guo william-yi wang Hong-Chao Kou Jun wang State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an710072China

Cold-rolling with subsequent annealing was carried out to produce recrystallized structures with different grain sizes in an Al0.5CoCrFeNi high-entropy alloy to systematically investigate the grain growth behavior and varying *** results show that recrystallized microstructures can be achieved through an annealing process at 1200℃for 75 min to 16 h,and the average grain size in this study ranges from 5.33 to 30.03 μ*** hardness shown to be affected through grain coarsening was then measured as a function of the grain size,and it is found to follow the classical Hall-Petch strengthening.

关键词： High-entropy alloy Grain growth Recrystallization Grain boundary Hall-Petch effect

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Optimizing mechanical and magnetic properties of AlCoCrFeNi high-entropy alloy via FCC to BCC phase transformation

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Journal of Materials Science & Technology 2021年第27期86卷 117-126页

作者： Chendong Zhao Jinshan Li Yudong Liu Xiao Ma Yujie Jin william yi wang Hongchao Kou Jun wang State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an710072PR China School of Materials Science and Engineering Northwestern Polytechnical UniversityXi’an710072PR China Innovation Center NPU·Chongqing401135ChongqingPR China

FCC,BCC and B2 phases,the most common phases in high-entropy alloys(HEAs),are widely investigated to tailor their mechanical and magnetic *** detailed investigation of FCC to BCC/B2 phase transformation of Al Co Cr Fe Ni HEA in this paper reveals its evolution and structure-properties relations in terms of both temperature and holding *** increasing heat treatment temperature and duration,such transition will progress simultaneously at both the dendric core(DC)region and interdendric(ID)region and the volume of phase transformation from FCC to BCC phases is greater than FCC to B2 phases,resulting in increased yield strength and saturation *** obvious phase transition of the Al Co Cr Fe Ni HEA at 1200℃can enhance its yield strength and saturation magnetization as a sacrifice of its fracture ***,an excellent combination of mechanical-magnetic properties was achieved when heat-treated at 1100℃for 50 h by optimizing both the transformation and the size of B2 *** present study could pave ways to design the HEAs or other alloys with an optimum combination of mechanical and magnetic properties for application-oriented viewpoints.

关键词： High-entropy alloy Phase transformation Mechanical property Magnetic property

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Discovering the ultralow thermal conductive A_(2)B_(2)O_(7)-type high-entropy oxides through the hybrid knowle dge-assiste d data-driven machine learning

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Journal of Materials Science & Technology 2024年第1期168卷 131-142页

作者： ying Zhang Ke Ren william yi wang Xingyu Gao Ruihao Yuan Jun wang yiguang wang Haifeng Song Xiubing Liang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China Innovation Center NPU ChongqingChongqing 401135China Institute of Advanced Structure Technology Beijing Institute of TechnologyHaidian DistrictBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Lattice engineering and distortion have been considered one kind of effective strategies for discovering advanced *** instinct chemical flexibility of high-entropy oxides(HEOs)motivates/accelerates to tailor the target properties through phase transformations and lattice ***,a hybrid knowledge-assisted data-driven machine learning(ML)strategy is utilized to discover the A_(2)B_(2)O_(7)-type HEOs with low thermal conductivity(κ)through 17 rare-earth(RE=Sc,Y,La-Lu)solutes optimized A-site.A designing routine integrating the ML and high throughput first principles has been proposed to predict the key physical parameter(KPPs)correlated to the targetedκof advanced *** the smart-designed 6188(5RE_(0.2))_(2)Zr_(2)O_(7)HEOs,the best candidates are addressed and validated by the princi-ples of severe lattice distortion and local phase transformation,which effectively reduceκby the strong multi-phonon scattering and weak interatomic ***,(Sc_(0.2)Y_(0.2)La_(0.2)Ce_(0.2)Pr_(0.2))_(2)Zr_(2)O_(7)with predictedκbelow 1.59 Wm^(−1)K^(−1)is selected to be verified,which matches well with the ex-perimentalκ=1.69 Wm^(−1)K^(−1)at 300 K and could be further decreased to 0.14 Wm^(−1)K^(−1)at 1473 ***,the coupling effects of lattice vibrations and charges on heat transfer are revealed by the cross-validations of various models,indicating that the weak bonds with low electronegativity and few bond-ing charge density and the lattice distortion(r∗)identified by cation radius ratio(r A/r B)should be the KPPs to decreaseκ*** work supports an intelligent designing strategy with limited atomic and electronic KPPs to accelerate the development of advanced multi-component HEOs with proper-ties/performance at multi-scales.

关键词： High-entropy oxides Thermal conductivity Pyrochlore Key physical parameter First-Principles

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Formation mechanism ofγtwins inβ-solidifedγ-TiAl alloys

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Journal of Materials Science & Technology 2022年第10期105卷 164-171页

作者： Yan Liu Jinshan Li Bin Tang william yi wang Minjie Lai Lei Zhu Hongchao Kou State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China

Defects,such as stacking faults(SF)and twins,play a crucial role in stabilizing the order phase and improving the mechanical properties for engineering *** formation mechanism of theγtwins from α_(2)-platelets within β_(0) areas was analyzed at atomic-scale by atomic-resolution high-angle annular dark-feld scanning transmission electron microscopy(HADDF-STEM).The growth faults(ABABCBC)were formed in α_(2)-platelets,yielding a local D0_(19)→L1_(0)(α_(2)→γ)phase *** the annealing process,the growth faults can be rearranged intoγ(ABCABC)and γ^(T)(ACBACB)platelets via the slipping of Shockley partial dislocations 1/3[1010]and 1/3[1010],*** γ and γ^(T) can merge intoγtwins by accident during *** interface steps between α_(2) and γ platelets implied that this transformation is a diffusion-controlled defect migration *** present work provides profound insight towards the formation mechanism ofγtwins,contributing to microstructure controlling and performance improving for TiAl alloys.

关键词： γtwins Titanium aluminides Stacking faults Phase transformation Decomposition

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Revealing the Local Microstates of Fe–Mn–Al Medium Entropy Alloy:A Comprehensive First-principles Study

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Acta Metallurgica Sinica(English Letters) 2021年第11期34卷 1492-1502页

作者： ying Zhang william yi wang Chengxiong Zou Rui Bai yidong Wu Deye lin Jun wang Xidong Hui Xiubing Liang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'an 710072China State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China CAEP Software Center for High Performance Numerical Simulation Beijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Entropy-stabilized multi-component alloys have been considered to be prospective structural materials attributing to their impressive mechanical and functional *** local chemical complexions,microstates and configurational transformations are essential to reveal the structure–property relationship,thus,to promote the development of advanced multicomponent *** the present work,effects of local lattice distortion(LLD)and microstates of various configurations on the equilibrium volume(V0),total energy,Fermi energy,magnetic moment(μMag)and electron work function(Φ)and bonding structures of the Fe–Mn–Al medium entropy alloy(MEA)have been investigated comprehensively by first-principles *** is found that theΦandμMag of those MEA are proportional to the V 0,which is dominated by lattice *** terms of bonding charge density,both the strengthened clusters or the so-called short-range order structures and the weakly bonded spots or weak spots are *** the presence of weakly bonded Al atoms implies a large LLD/mismatch,the Fe–Mn bonding pairs result in the formation of strengthened clusters,which dominate the local microstates and the configurational *** variations ofμMag are associated with the enhancement of the nearest neighbor magnetic Fe and Mn atoms,attributing to the LLD caused by Al atoms,the local changes in the electronic *** work provides an atomic and electronic insight into the microstate-dominated solid-solution strengthening mechanism of Fe–Mn–Al MEA.

关键词： Medium entropy alloy Bonding charge density Magnetic moment Microstates

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Enhanced dynamic deformability and strengthening effect via twinning and microbanding in high density NiCoFeCrMoW high-entropy alloys

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Journal of Materials Science & Technology 2022年第32期127卷 164-176页

作者： Xuli Liu yidong Wu Yansong wang Jinbin Chen Rui Bai Lei Gao Zhe Xu william yi wang Chengwen Tan Xidong Hui State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China

High density alloys with enhanced deformability and strength are urgently required in energy,military and nuclear industries,*** this work,we present a new kind of NiCoFeCrMoW high entropy alloys(HEAs)which possess higher densities and sound velocities than *** systematically investigate the phase structure,quasi-static tensile,dynamic compression and related deformation mechanism of these *** is shown that single FCC or FCC+μdual phases were formed in the HEAs depending on Mo and W content and annealing *** quasi-static tensile and dynamic compression properties have been achieved for these HEAs,***_(30)Co_(30)Fe_(21)Cr_(10)W_(9)HEA annealed at 1573 K exhibited a yield and ultimate tensile strength and elongation of~364 MPa,~866 MPa and~32%,respectively,in quasi-static test;a yield strength of~710 MPa and no fracture under the dynamic strain rate of 4100 s^(-1).Superior strain rate sensitivity(SRS)of yield strength than that of previously reported FCC HEAs have been *** dynamic stress-strain constitutive relation can be described by the modified Johnson-Cook *** for the dynamic deformation mechanism,it is envisaged that the regulation of stacking fault energy and Peierls barrier in current HEAs resulted in occurrences of abundant nanoscale deformation twins and microbands during high strain rate *** synergistic microbanding and twinning effectively contributes to the enhanced dynamic deformability and strengthening ***,the interactions of dislocations with precipitates,stacking faults(SFs)with twins,and between SFs also contribute to extraordinary work-hardening capacity.

关键词： High-entropy alloys Mechanical property Impact behavior Constitutive modeling Dynamic plastic deformation

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