Accelerated design of high-performance Mg-Mn-based magnesium alloys based on novel bayesian optimization

Magnesium(Mg),being the lightest structural metal,holds immense potential for widespread applications in various fields.The development of high-performance and cost-effective Mg alloys is crucial to further advancing their commercial utilization.With the rapid advancement of machine learning(ML)technology in recent years,the“data-driven''approach for alloy design has provided new perspectives and opportunities for enhancing the performance of Mg alloys.This paper introduces a novel regression-based Bayesian optimization active learning model(RBOALM)for the development of high-performance Mg-Mn-based wrought alloys.RBOALM employs active learning to automatically explore optimal alloy compositions and process parameters within predefined ranges,facilitating the discovery of superior alloy combinations.This model further integrates pre-established regression models as surrogate functions in Bayesian optimization,significantly enhancing the precision of the design process.Leveraging RBOALM,several new high-performance alloys have been successfully designed and prepared.Notably,after mechanical property testing of the designed alloys,the Mg-2.1Zn-2.0Mn-0.5Sn-0.1Ca alloy demonstrates exceptional mechanical properties,including an ultimate tensile strength of 406 MPa,a yield strength of 287 MPa,and a 23%fracture elongation.Furthermore,the Mg-2.7Mn-0.5Al-0.1Ca alloy exhibits an ultimate tensile strength of 211 MPa,coupled with a remarkable 41%fracture elongation.

Relationship between the unique microstructures and behaviors of high-entropy alloys

High-entropy alloys(HEAs),which were introduced as a pioneering concept in 2004,have captured the keen interest of nu-merous researchers.Entropy,in this context,can be perceived as representing disorder and randomness.By contrast,elemental composi-tions within alloy systems occupy specific structural sites in space,a concept referred to as structure.In accordance with Shannon entropy,structure is analogous to information.Generally,the arrangement of atoms within a material,termed its structure,plays a pivotal role in dictating its properties.In addition to expanding the array of options for alloy composites,HEAs afford ample opportunities for diverse structural designs.The profound influence of distinct structural features on the exceptional behaviors of alloys is underscored by numer-ous examples.These features include remarkably high fracture strength with excellent ductility,antiballistic capability,exceptional radi-ation resistance,and corrosion resistance.In this paper,we delve into various unique material structures and properties while elucidating the intricate relationship between structure and performance.

Microstructure and damping properties of LPSO phase dominant Mg-Ni-Y and Mg-Zn-Ni-Y alloys

This work studied the microstructure,mechanical properties and damping properties of Mg_(95.34)Ni_(2)Y_(2.66) and Mg_(95.34)Zn_(1)Ni_(1)Y_(2.66)alloys systematically.The difference in the evolution of the long-period stacked ordered(LPSO)phase in the two alloys during heat treatment was the focus.The morphology of the as-cast Mg_(95.34)Ni_(2)Y_(2.66)presented a disordered network.After heat treatment at 773 K for 2 hours,the eutectic phase was integrated into the matrix,and the LPSO phase maintained the 18R structure.As Zn partially replaced Ni,the crystal grains became rounded in the cast alloy,and lamellar LPSO phases and more solid solution atoms were contained in the matrix after heat treatment of the Mg_(95.34)Zn_(1)Ni_(1)Y_(2.66)alloy.Both Zn and the heat treatment had a significant effect on damping.Obvious dislocation internal friction peaks and grain boundary internal friction peaks were found after temperature-dependent damping of the Mg_(95.34)Ni_(2)Y_(2.66)and Mg_(95.34)Zn_(1)Ni_(1)Y_(2.66)alloys.After heat treatment,the dislocation peak was significantly increased,especially in the alloy Mg_(95.34)Ni_(2)Y_(2).66.The annealed Mg_(95.34)Ni_(2)Y_(2.66)alloy with a rod-shaped LPSO phase exhibited a good damping performance of 0.14 atε=10^(−3),which was due to the difference between the second phase and solid solution atom content.These factors also affected the dynamic modulus of the alloy.The results of this study will help in further development of high-damping magnesium alloys.

Microstructures,corrosion behavior and mechanical properties of as-cast Mg-6Zn-2X(Fe/Cu/Ni)alloys for plugging tool applications

Mg-6Zn-2X(Fe/Cu/Ni)alloys were prepared through semi-continuous casting,with the aim of identifying a degradable magnesium(Mg)alloy suitable for use in fracturing balls.A comparative analysis was conducted to assess the impacts of adding Cu and Ni,which result in finer grains and the formation of galvanic corrosion sites.Scanner electronic microscopy examination revealed that precipitated phases concentrated at grain boundaries,forming a semi-continuous network structure that facilitated corrosion penetration in Mg-6Zn-2Cu and Mg-6Zn-2Ni alloys.Pitting corrosion was observed in Mg-6Zn-2Fe,while galvanic corrosion was identified as the primary mechanism in Mg-6Zn-2Cu and Mg-6Zn-2Ni alloys.Among the tests,the Mg-6Zn-2Ni alloy exhibited the highest corrosion rate(approximately 932.9 mm/a)due to its significant potential difference.Mechanical testing showed that Mg-6Zn-2Ni alloy possessed suitable ultimate compressive strength,making it a potential candidate material for degradable fracturing balls,effectively addressing the challenges of balancing strength and degradation rate in fracturing applications.

Prediction of the thermal conductivity of Mg–Al–La alloys by CALPHAD method

Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal conductivity.Thus,databases for predicting temperature-and composition-dependent thermal conductivities must be established.In this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were designed.The influence of the second phase(s) and Al solid solubility on thermal conductivity was investigated.Experimental results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La amount.The degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal conductivity.On the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)method.With a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental data.The established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.

Effect of icosahedral phase formation on the stress corrosion cracking(SCC)behaviors of the as-cast Mg-8%Li(in wt.%)based alloys

Through exploring the stress corrosion cracking(SCC)behaviors of the as-cast Mg-8%Li and Mg-8%Li-6%Zn-1.2%Y alloys in a 0.1 M NaCl solution,it revealed that the SCC susceptibility index(I_(SCC))of the Mg-8%Li alloy was 47%,whilst the I_(SCC)of the Mg-8%Li-6%Zn-1.2%Y alloy was 68%.Surface,cross-sectional and fractography observations indicated that for the Mg-8%Li alloy,theα-Mg/β-Li interfaces acted as the preferential crack initiation sites and propagation paths during the SCC process.With regard to the Mg-8%Li-6%Zn-1.2%Y alloy,the crack initiation sites included the I-phase and the interfaces of I-phase/β-Li andα-Mg/β-Li,and the preferential propagation paths were the I-phase/β-Li andα-Mg/β-Li interfaces.Moreover,the SCC of the two alloys was concerned with hydrogen embrittlement(HE)mechanism.

Microstructures and micromechanical behaviors of high -entropy alloys investigated by synchrotron X-ray and neutron diffraction techniques: A review

High-entropy alloys(HEAs)possess outstanding features such as corrosion resistance,irradiation resistance,and good mechan-ical properties.A few HEAs have found applications in the fields of aerospace and defense.Extensive studies on the deformation mech-anisms of HEAs can guide microstructure control and toughness design,which is vital for understanding and studying state-of-the-art structural materials.Synchrotron X-ray and neutron diffraction are necessary techniques for materials science research,especially for in situ coupling of physical/chemical fields and for resolving macro/microcrystallographic information on materials.Recently,several re-searchers have applied synchrotron X-ray and neutron diffraction methods to study the deformation mechanisms,phase transformations,stress behaviors,and in situ processes of HEAs,such as variable-temperature,high-pressure,and hydrogenation processes.In this review,the principles and development of synchrotron X-ray and neutron diffraction are presented,and their applications in the deformation mechanisms of HEAs are discussed.The factors that influence the deformation mechanisms of HEAs are also outlined.This review fo-cuses on the microstructures and micromechanical behaviors during tension/compression or creep/fatigue deformation and the application of synchrotron X-ray and neutron diffraction methods to the characterization of dislocations,stacking faults,twins,phases,and intergrain/interphase stress changes.Perspectives on future developments of synchrotron X-ray and neutron diffraction and on research directions on the deformation mechanisms of novel metals are discussed.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Review on synergistic damage effect of irradiation and corrosion on reactor structural alloys

The synergistic damage effect of irradiation and corrosion of reactor structural materials has been a prominent research focus.This paper provides a comprehensive review of the synergistic effects on the third-and fourth-generation fission nuclear energy structural materials used in pressurized water reactors and molten salt reactors.The competitive mechanisms of multiple influencing factors,such as the irradiation dose,corrosion type,and environmental temperature,are summarized in this paper.Conceptual approaches are proposed to alleviate the synergistic damage caused by irradiation and corrosion,thereby promoting in-depth research in the future and solving this key challenge for the structural materials used in reactors.

Comparison of electrochemical behaviors of Ti-5Al-2Sn-4Zr-4Mo-2Cr-1Fe and Ti-6Al-4V titanium alloys in NaNO_(3) solution

The Ti-5Al-2Sn-4Zr-4Mo-2Cr-1Fe(β-CEZ)alloy is considered as a potential structural material in the aviation industry due to its outstanding strength and corrosion resistance.Electrochemical machining(ECM)is an efficient and low-cost technology for manufacturing theβ-CEZ alloy.In ECM,the machining parameter selection and tool design are based on the electrochemical dissolution behavior of the materials.In this study,the electrochemical dissolution behaviors of theβ-CEZ and Ti-6Al-4V(TC4)alloys in NaNO3solution are discussed.The open circuit potential(OCP),Tafel polarization,potentiodynamic polarization,electrochemical impedance spectroscopy(EIS),and current efficiency curves of theβ-CEZ and TC4 alloys are analyzed.The results show that,compared to the TC4 alloy,the passivation film structure is denser and the charge transfer resistance in the dissolution process is greater for theβ-CEZ alloy.Moreover,the dissolved surface morphology of the two titanium-based alloys under different current densities are analyzed.Under low current densities,theβ-CEZ alloy surface comprises dissolution pits and dissolved products,while the TC4 alloy surface comprises a porous honeycomb structure.Under high current densities,the surface waviness of both the alloys improves and the TC4 alloy surface is flatter and smoother than theβ-CEZ alloy surface.Finally,the electrochemical dissolution models ofβ-CEZ and TC4 alloys are proposed.

New insights on the high-corrosion resistance of UHP Mg-Ge alloys tested in a simulated physiological environment

UHP Mg-Ge alloys was recently found to provide excellent corrosion resistance.This paper provides new insights on the mechanism of improved corrosion resistance of UHP Mg-Ge alloys in Hanks’solution.The studied UHP Mg-0.5Ge and UHP Mg-1Ge alloys showed superior corrosion resistance compared to UHP Mg and WE43,with the Mg-1Ge exhibiting the best corrosion performance.The exceptional corrosion resistance of the UHP alloy is attributed to(i)Mg_(2)Ge’s ability to suppress cathodic kinetics,(ii)Ge’s capability to accelerate the formation of a highly passive layer,and the(iii)low amounts of corrosion-accelerating impurities.

Microstructure and thermal properties of dissimilar M300–CuCr1Zr alloys by multi-material laser-based powder bed fusion

Multi-material laser-based powder bed fusion (PBF-LB) allows manufacturing of parts with 3-dimensional gradient and additional functionality in a single step. This research focuses on the combination of thermally-conductive CuCr1Zr with hard M300 tool steel.Two interface configurations of M300 on CuCr1Zr and CuCr1Zr on M300 were investigated. Ultra-fine grains form at the interface due to the low mutual solubility of Cu and steel. The material mixing zone size is dependent on the configurations and tunable in the range of0.1–0.3 mm by introducing a separate set of parameters for the interface layers. Microcracks and pores mainly occur in the transition zone.Regardless of these defects, the thermal diffusivity of bimetallic parts with 50vol% of CuCr1Zr significantly increases by 70%–150%compared to pure M300. The thermal diffusivity of CuCr1Zr and the hardness of M300 steel can be enhanced simultaneously by applying the aging heat treatment.

Review on laser directed energy deposited aluminum alloys

Lightweight aluminum(Al)alloys have been widely used in frontier fields like aerospace and automotive industries,which attracts great interest in additive manufacturing(AM)to process high-value Al parts.As a mainstream AM technique,laser-directed energy deposition(LDED)shows good scalability to meet the requirements for large-format component manufacturing and repair.However,LDED Al alloys are highly challenging due to their inherent poor printability(e.g.low laser absorption,high oxidation sensitivity and cracking tendency).To further promote the development of LDED high-performance Al alloys,this review offers a deep understanding of the challenges and strategies to improve printability in LDED Al alloys.The porosity,cracking,distortion,inclusions,element evaporation and resultant inferior mechanical properties(worse than laser powder bed fusion)are the key challenges in LDED Al alloys.Processing parameter optimizations,in-situ alloy design,reinforcing particle addition and field assistance are the efficient approaches to improving the printability and performance of LDED Al alloys.The underlying correlations between processes,alloy innovation,characteristic microstructures,and achievable performances in LDED Al alloys are discussed.The benchmark mechanical properties and primary strengthening mechanism of LDED Al alloys are summarized.This review aims to provide a critical and in-depth evaluation of current progress in LDED Al alloys.Future opportunities and perspectives in LDED high-performance Al alloys are also outlined.

Interplay of laser power and pore characteristics in selective laser melting of ZK60 magnesium alloys:A study based on in-situ monitoring and image analysis

This study offers significant insights into the multi-physics phenomena of the SLM process and the subsequent porosity characteristics of ZK60 Magnesium(Mg)alloys.High-speed in-situ monitoring was employed to visualise process signals in real-time,elucidating the dynamics of melt pools and vapour plumes under varying laser power conditions specifically between 40 W and 60 W.Detailed morphological analysis was performed using Scanning-Electron Microscopy(SEM),demonstrating a critical correlation between laser power and pore formation.Lower laser power led to increased pore coverage,whereas a denser structure was observed at higher laser power.This laser power influence on porosity was further confirmed via Optical Microscopy(OM)conducted on both top and cross-sectional surfaces of the samples.An increase in laser power resulted in a decrease in pore coverage and pore size,potentially leading to a denser printed part of Mg alloy.X-ray Computed Tomography(XCT)augmented these findings by providing a 3D volumetric representation of the sample internal structure,revealing an inverse relationship between laser power and overall pore volume.Lower laser power appeared to favour the formation of interconnected pores,while a reduction in interconnected pores and an increase in isolated pores were observed at higher power.The interplay between melt pool size,vapour plume effects,and laser power was found to significantly influence the resulting porosity,indicating a need for effective management of these factors to optimise the SLM process of Mg alloys.

Prospect of Hexagonal CsMg(I_(1-x)Br_(x))_(3) Alloys for Deep-Ultraviolet Light Emission

Materials for deep-ultraviolet(DUV)light emission are extremely rare,significantly limiting the development of efficient DUV light-emitting diodes.Here we report CsMg(I_(1−x)Br_(x))_(3) alloys as potential DUV light emitters.Based on rigorous first-principles hybrid functional calculations,we find that CsMgI_(3) has an indirect bandgap,while CsMgBr_(3) has a direct bandgap.Further,we employ a band unfolding technique for alloy supercell calculations to investigate the critical Br concentration in CsMg(I_(1−x)Br_(x))_(3) associated with the crossover from an indirect to a direct bandgap,which is found to be∼0.36.Thus,CsMg(I_(1−x)Br_(x))_(3) alloys with 0.366≤6≤1 cover a wide range of direct bandgap(4.38–5.37 eV;284–231 nm),falling well into the DUV regime.Our study will guide the development of efficient DUV light emitters.

Effect of hafnium and molybdenum addition on inclusion characteristics in Co-based dual-phase high-entropy alloys

Specific grades of high-entropy alloys(HEAs)can provide opportunities for optimizing properties toward high-temperature applications.In this work,the Co-based HEA with a chemical composition of Co_(47.5)Cr_(30)Fe_(7.5)Mn_(7.5)Ni_(7.5)(at%)was chosen.The refractory metallic elements hafnium(Hf)and molybdenum(Mo)were added in small amounts(1.5at%)because of their well-known positive effects on high-temperature properties.Inclusion characteristics were comprehensively explored by using a two-dimensional cross-sectional method and extracted by using a three-dimensional electrolytic extraction method.The results revealed that the addition of Hf can reduce Al_(2)O_(3)inclusions and lead to the formation of more stable Hf-rich inclusions as the main phase.Mo addition cannot influence the inclusion type but could influence the inclusion characteristics by affecting the physical parameters of the HEA melt.The calculated coagulation coefficient and collision rate of Al_(2)O_(3)inclusions were higher than those of HfO_(2)inclusions,but the inclusion amount played a larger role in the agglomeration behavior of HfO_(2)and Al_(2)O_(3)inclusions.The impurity level and active elements in HEAs were the crucial factors affecting inclusion formation.

Microstructure and mechanical properties stability of pre-hardening treatment in Al-Cu alloys for pre-hardening forming process

The stability of the microstructure and mechanical properties of the pre-hardened sheets during the pre-hardening forming(PHF)process directly determines the quality of the formed components.The microstructure stability of the pre-hardened sheets was in-vestigated by differential scanning calorimetry(DSC),transmission electron microscopy(TEM),and small angle X-ray scattering(SAXS),while the mechanical properties and formability were analyzed through uniaxial tensile tests and formability tests.The results in-dicate that the mechanical properties of the pre-hardened alloys exhibited negligible changes after experiencing 1-month natural aging(NA).The deviations of ultimate tensile strength(UTS),yield strength(YS),and sheet formability(Erichsen value)are all less than 2%.Also,after different NA time(from 48 h to 1 month)is applied to alloys before pre-hardening treatment,the pre-hardened alloys possess stable microstructure and mechanical properties as well.Interestingly,with the extension of NA time before pre-hardening treatment from 48 h to 1 month,the contribution of NA to the pre-hardening treatment is limited.Only a yield strength increment of 20 MPa is achieved,with no loss in elongation.The limited enhancement is mainly attributed to the fact that only a limited number of clusters are transformed into Guinier-Preston(GP)zones at the early stage of pre-hardening treatment,and the formation ofθ''phase inhibits the nucleation and growth of GP zones as the precipitated phase evolves.

Machine learning design of 400 MPa grade biodegradable Zn-Mn based alloys with appropriate corrosion rates

The commonly used trial-and-error method of biodegradable Zn alloys is costly and blindness.In this study,based on the self-built database of biodegradable Zn alloys,two machine learning models are established by the first time to predict the ultimate tensile strength(UTS)and immersion corrosion rate(CR)of biodegradable Zn alloys.A real-time visualization interface has been established to design Zn-Mn based alloys;a representative alloy is Zn-0.4Mn-0.4Li-0.05Mg.Through tensile mechanical properties and immersion corrosion rate tests,its UTS reaches 420 MPa,and the prediction error is only 0.95%.CR is 73μm/a and the prediction error is 5.5%,which elevates 50 MPa grade of UTS and owns appropriate corrosion rate.Finally,influences of the selected features on UTS and CR are discussed in detail.The combined application of UTS and CR model provides a new strategy for synergistically regulating comprehens-ive properties of biodegradable Zn alloys.

Role of alloying and heat treatment on microstructure and mechanical properties of cast Al-Li alloys:A review

Due to the prominent advantages of low density,high elastic modulus,high specific strength and specific stiffness,cast Al-Li alloys are suitable metallic materials for manufacturing complex large-sized components and are ideal structural materials for aerospace,defense and military industries.On the basis of the microstructural characteristics of cast Al-Li alloys,exploring the role of alloying and micro-alloying can stabilize their dominant position and further expand their application scope.In this review,the development progress of cast Al-Li alloys was summarized comprehensively.According to the latest research highlights,the influence of alloying and heat treatment on the microstructure and mechanical properties was systematically analyzed.The potential methods to improve the alloy performance were concluded.In response to the practical engineering requirements of cast Al-Li alloys,the scientific challenges and future research directions were discussed and prospected.

Effect of solution treatment on the microstructure,phase transformation behavior and functional properties of NiTiNb ternary shape memory alloys fabricated via laser powder bed fusion in-situ alloying

Post-heat treatment is commonly employed to improve the microstructural homogeneity and enhance the mechanical performances of the additively manufactured metallic materials.In this work,a ternary(NiTi)91Nb9(at.%)shape memory alloy was produced by laser powder bed fusion(L-PBF)using pre-alloyed NiTi and elemental Nb powders.The effect of solution treatment on the microstructure,phase transformation behavior and mechanical/functional performances was investigated.The in-situ alloyed(NiTi)91Nb9 alloy exhibits a submicron cellular-dendritic structure surrounding the supersaturated B2-NiTi matrix.Upon high-temperature(1273 K)solution treatment,Nb-rich precipitates were precipitated from the supersaturated matrix.The fragmentation and spheroidization of the NiTi/Nb eutectics occurred during solution treatment,leading to a morphological transition from mesh-like into rod-like and sphere-like.Coarsening of theβ-Nb phases occurred with increasing holding time.The martensite transformation temperature increases after solution treatment,mainly attributed to:(i)reduced lattice distortion due to the Nb expulsion from the supersaturated B2-NiTi,and(ii)the Ti expulsion from theβ-Nb phases that lowers the ratio Ni/Ti in the B2-NiTi matrix,which resulted from the microstructure changes from non-equilibrium to equilibrium state.The thermal hysteresis of the solutionized alloys is around 145 K after 20%pre-deformation,which is comparable to the conventional NiTiNb alloys.A short-term solution treatment(i.e.at 1273 K for 30 min)enhances the ductility and strength of the as-printed specimen,with the increase of fracture stress from(613±19)MPa to(781±20)MPa and the increase of fracture strain from(7.6±0.1)%to(9.5±0.4)%.Both the as-printed and solutionized samples exhibit good tensile shape memory effects with recovery rates>90%.This work suggests that post-process heat treatment is essential to optimize the microstructure and improve the mechanical performances of the L-PBF in-situ alloyed parts.