A novel approach for the composition design of high-entropy fluorite oxides with low thermal conductivity

High-entropy fluorite oxides(HEFOs)show significant potential for thermal protection applications due to their advantageous combination of low thermal conductivity and high Yong’s modulus.However,the factors influencing its formation have not been well studied,and a systematic method for compositional design has not yet been established.In this paper,the effects of oxygen vacancy concentration(O_(vac))and mean cation radius(r¯)on formability of HEFOs were investigated to develop a compositional design approach.The results indicate that an appropriate r¯and Ovac is crucial for promoting the formability of single-phase(Ca_(x)Ce_(y1)Zr_(y2)Hf_(z)Sn_(z)Ti_(z))O_(2−δ)HEFOs.High mass/size disorder and an appropriate Ovac(10%)result in(Ca_(0.2)Ce_(0.1)4Zr_(0.1)2Hf_(0.18)Sn_(0.18)Ti_(0.18))O_(2−δ)exhibiting the lowest thermal conductivity of 1.24 W·m^(−1)·K^(−1).Building upon these insights and employing a valence combination strategy,three new single-phase HEFOs with low thermal conductivity were successfully designed and synthesized,namely,(La0.28Y0.28Ce0.18Zr0.18W0.08)O2−δ,(La_(_(0.3))Y_(_(0.3))Ce_(0.2)Nb_(0.1)Ta_(0.1))O_(2−δ),and(Yb_(0.52)Ce_(0.12)Zr_(0.12)Sn_(0.12)Nb_(0.12))O_(2−δ).This design approach will provide a valuable reference for the design of other high-entropy oxides.

Computer Aided Composition Design of Prehardened-Mould Steel for Plastic

The improvement of machining behavior of prehardened-mould steel for plastic is realized by using computer-aided composition design in this work. The results showed that the matrix composition of large sectional prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the control of composition aided by Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition the modification of calcium is optimized in the light of composition design.

PHASE STRUCTURE FACTOR AND INTERFACE CONJUNCTION FACTOR OF CAST IRON AND ITS COMPOSITION DESIGN

Theempiricalelectrontheory of solidsand molecules( EET) and theimproved TFDtheory wereapplied tocalculatethe phasestructurefactorsand interfaceconjunction factorsofcom mon alloying elementsincastiron. Akind of Si- Mo- Cu ductileiron with rareearth Mg asnodularizer was designed accordingtothese valenceelectron structure parameters. Actual applicationtestsshow thatthelongevity of thisiron is 1.5 timesof thatof high manganesesteel. This accordance of theoretical results and actual effectsshows the composition design methodcan beused in othercastiron research.

Erratum to: New high-strength Ti–Al–V–Mo alloy: from high-throughput composition design to mechanical properties

Erratum to:International Journal of Minerals, Metallurgy and Materials Volume 26, Number 9, September 2019, Page 1151https://doi.org/10.1007/s12613-019-1854-1The original version of this article unfortunately contained a mistake. The presentation of Fig. 11 was incorrect. The correct version is given below:

Application of Empirical Electron Theory of Solids and Molecules to Composition Design of Multi-Component Medium-Low-Alloy Steels

For austenitic octahedral segregation structure units, their pure mathematics statistic distribu!ive probability is calculated by the empirical electron theory （EET） of solids and molecules and K-B formula. The practical distributive probability can be obtained only if the statistic distribution of austenitic octahedral segregation structure units and the interaction of the alloying elements in steel are considered. Based on 8 groups of experimental data of original steels, three empirical formulas revealing relationships between material macromechanics factor （Sm） and tensile strength （ab）, or impact energy （AK）, or hardness （HRC） of multi-component medium-low-alloy steels were established, respectively. Through the three empirical formulas, new supersaturated carburizing steel has been successfully designed and developed. The other 2 groups of the original experimental steels are used as the standard steel for testing the percentage error of the new steel. The results show that the calculated values are well consistent with those of measured ones and the new supersaturated carburized steel can meet the requirements of the die assembly of cold-drawn seamless stainless steel tube of Taiyuan Iron ＆ Steel （Group） Company LTD.

COMPOSITION DESIGN FOR A BEARING STEEL WITH LIMITED HARDENABILITY

The composition of a bearing steel was designed for limited hardenability by use of Grossmann's method. A medium frequency induction Process was applied to heat bearings to ensure penetrant heating and suitable solving of carbon and other elements in the matrix. The hardened depth measured from the end quenching test samples and actual bearings matches well with the designed one.

Towards data-efficient mechanical design of bicontinuous composites usinggenerative AI

The distribution of material phases is crucial to determine the composite’s mechanical property.While the full structure-mechanics relationship of highly ordered material distributions can be studied with finite number of cases,this relationship is difficult to be revealed for complex irregular distributions,preventing design of such material structures to meet certain mechanical requirements.The noticeable developments of artificial intelligence(AI)algorithms in material design enables to detect the hidden structure-mechanics correlations which is essential for designing composite of complex structures.It is intriguing how these tools can assist composite design.Here,we focus on the rapid generation of bicontinuous composite structures together with the stress distribution in loading.We find that generative AI,enabled through fine-tuned Low Rank Adaptation models,can be trained with a few inputs to generate both synthetic composite structures and the corresponding von Mises stress distribution.The results show that this technique is convenient in generating massive composites designs with useful mechanical information that dictate stiffness,fracture and robustness of the material with one model,and such has to be done by several different experimental or simulation tests.This research offers valuable insights for the improvement of composite design with the goal of expanding the design space and automatic screening of composite designs for improved mechanical functions.

Thermodynamic Analyse on Equilibrium Precipitation Phases and Composition Design of Al-Zn-Mg-Cu Alloys

The solidification paths of Al-Zn-Mg-Cu alloys and its precipitation behavior are analyzed using software package JMatPro 6.0 for material property simulation of Al-base alloys.The microstructures of the experimental alloys are analyzed;the experimental results of microstructural analysis are in agreement with the thermodynamic prediction.Through orthogonal experimental method,this paper designs the composition of Al-Zn-Mg-Cu alloys by studying the variation of η(MgZn2) phase,S(Al2CuMg) phase,T(AlZnMgCu) phase amount and precipitation temperatures with different Zn,Mg and Cu contents.It is found that with the optimum mass fraction of Zn of 6.7%,Mg of 2.2%-2.5% and Cu of 1.6%-2.0%,the mass fraction of η phase can be up to 8.7%-9.22% and that of S phase and T phase can be lower than 0.5%.

High-strength Ti-Al-V-Zr cast alloys designed using α and β cluster formulas

Ti-Al-V-Zr quaternary titanium alloys were designed followingα-{[Al-Ti12](AlTi2)}17-n+β-{[Al-Ti12Zr2](V3)}n,where n=1-7(the number ofβunits),on the basis of the dual-cluster formula of popular Ti-6Al-4V alloy.Such an alloying strategy aims at strengthening the alloy via Zr and V co-alloying in theβ-Ti unit,based on the originalβformula[Al-Ti14](V2Ti)of Ti-6Al-4V alloy.The microstructures of the as-cast alloys by copper-mold suction-casting change from pureα(n=1)toα+α’martensite(n=7).When n is 6,Ti-5.6Al-6.8V-8.1Zr alloy reaches the highest ultimate tensile strength of 1,293 MPa and yield strength of 1,097 MPa,at the expense of a low elongation of 2%,mainly due to the presence of a large amount of acicularα’martensite.Its specific strength far exceeds that of Ti-6Al-4V alloy by 35%.

A novel Ti-5.55Al-6.70Zr-1.50V-0.70Mo-3.41Nb-0.21Si alloy designed using cluster-plus-glue-atom model for laser additive manufacturing

A novel Ti-5.55Al-6.70Zr-1.50V-0.70Mo-3.41Nb-0.21Si alloy was designed using the cluster formula approach(cluster-plus-glue-atom model)and prepared by laser melting deposition(LMD).Its composition formula 12[Al-Ti_(12)](AlTi_(2))+5[Al_(0.8)Si_(0.2)-Ti_(12)Zr_(2)](V_(0.8)Mo_(0.2)Nb_(1)Ti)features an enhancedβ-Ti via co-alloying of Zr,V,Mo,Nb and Si.The experimental results show that the cluster formula ofαandβphases in the novel alloy are respectivelyα-[Al-Ti_(11.5)Zr_(0.5)](Al_(1)Ti_(2))andβ-[Al_(0.8)Si_(0.2)-Ti_(13.2)Zr_(0.8)](V_(1)Mo_(0.4)Nb_(1.6)),both containing Zr elements.The fitted composition via the α andβphase cluster formulas has little difference with the actual alloy composition,suggesting that the validity of cluster-plus-glue-atom model in the alloy composition design.After hot isostatic pressing(HIP),both the Ti-6Al-4V and the novel alloy by LMD are characterized by prior-βcolumnar grains,while the typical<100>texture disappears.Compared with Ti-6Al-4V,Ti-5.55Al-6.70Zr-1.50V-0.70Mo-3.41Nb-0.21Si alloy exhibits a combination of higher strength(1,056 MPa)and higher ductility(14%)at room temperature and higher strength(580 MPa)at 550℃ after HIP,and can potentially serves as LMD materials.

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.

Research on Enterprise Strategic Information System on Design Principle and System Composition

This paper intends to describe how to design an optimized and effective strategic information system （SIS） by using the existing resources under the new market circumstances in China. Some feasible methods are thus proposed, which are about the design of SIS by detailed analysis of the principle requirements. The paper also puts forward the architecture and configuration of SIS in China in general.

Design for Ti-Al-V-Mo-Nb alloys for laser additive manufacturing based on a cluster model and on their microstructure and properties

In this study,α+βTi-Al-V-Mo-Nb alloys with the addition of multiple elements that are suitable for laser additive manufacturing(LAM)were designed according to a Ti-6Al-4V cluster formula.This formula can be expressed as 12[Al-Ti12](AlTi2)+5[Al-Ti14]((Mo,V,Nb)2Ti),in which Mo and Nb were added into the alloys partially instead of V to give alloys with nominal compositions of Ti-6.01Al-3.13V-1.43Nb,Ti-5.97Al-2.33V-2.93Mo,and Ti-5.97Al-2.33V-2.20Mo-0.71Nb(wt.%).The microstructures and mechanical properties of the as-deposited and heat-treated samples prepared via LAM were examined.The sizes of theβcolumnar grains andαlaths in the Nb-containing samples are found to be larger than those of the Ti-6Al-4V alloy,whereas Mo-or Mo/Nb-added alloys contain finer grains.It indicates that Nb gives rise to coarsenedβcolumnar grains andαlaths,while Mo significantly refines them.Furthermore,the single addition of Nb improves the elongation,whereas the single addition of Mo enhances the strength of the alloys.The simultaneous addition of Mo/Nb significantly improves the comprehensive mechanical properties of the alloys,leading to the best properties with an ultimate tensile strength of 1,070 MPa,a yield strength of 1,004 MPa,an elongation of 9%,and micro-hardness of 355 HV.The fracture modes of all the alloys are ductile-brittle mixed fracture.

Computer-Aided Design of Some Advanced Steels and Cemented Carbides

Thermodynamic and kinetic study on TRIP （transformation induced plasticity） steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice model, equilibrium compositions of ferrite and austenite phases in TRIP steels, as well as volume fraction of austenite at inter-critical temperatures for different time were calculated. Concentration profiles of carbon, manganese, aluminum and silicon in the steels were also estimated in the lattice fixed frame of reference. The effect of Si and Mn on TRIP was discussed according to thermodynamic and kinetic analyses. In order to understand and produce the graded nanophase structure of cemented carbides, miscellaneous phases in the M-Co-C （M= Ti, Ta, Nh） systems and Co-V-C system were modeled. Solution parameters and thermodynamic： properties were listed in detail. The improvement of machining behavior of prehardened mould steel for plastics was obtained by computer-aided composition design. The results showed that the matrix composition of large-section prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the composition control by the aid of Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition, the modification of calcium was optimized in composition design.

Design of an age hardening Mg-Li alloy and its aging behavior

An effort was made to design an age hardening Mg-Li alloy based on the phase diagrams calculated by means of 'THERMO-CALC'—a thermodynamic software. Experiments were carried out to verify the calculated results by melting the alloy and examining its structure and aging behavior. The results show that the alloy possesses a structure constituent as expected, besides, the alloy has apparent aging behavior and over aging happens even at lower temperature. Metastable (Mg, Li, Al, Zn) phase has been identified when the hardness reaches the aging peak. With the increase of the aging time, (Mg, Li, Al, Zn) phase transforms to stable α phase and over aging happens.

Cluster-based composition rules for ternary alloy systems

The cluster-based composition rule in ternary alloy systems including quasicrystals, bulk metallic glasses, crystalline phases and Lave phases-related body-centered cubic (BCC) solid solution forming systems was summarized. The so-called cluster line in a ternary phase diagram refers to a straight composition line linking a specific binary cluster to the third element. The compo- sition ranges of quasicrystals and bulk metallic glasses can be determined by the direct use of cluster lines, where two cluster lines intersect at the optimum phase forming composition. Furthermore, the alloys on the cluster line in Laves phase-related BCC solid solution alloy systems have larger hydrogen storage capacities.

Optimization and Characterization of Cellulose Extraction from Grevillea robusta (Silky Oak) Leaves by Soda-Anthraquinone Pulping Using Response Surface Methodology

Response surface methodology (RSM) using the central composite design (CCD) was applied to examine the impact of soda-anthraquinone pulping conditions on Grevillea robusta fall leaves. The pulping factors studied were: NaOH charge 5% to 20% w/v, pulping time 30 to 180 minutes, and the anthraquinone charge 0.1 to 0.5% w/w based on the oven-dried leaves. The responses evaluated were the pulp yield, cellulose content, and the degree of delignification. Various regression models were used to evaluate the effects of varying the pulping conditions. The optimum conditions attained were;NaOH charge of 14.63%, 0.1% anthraquinone, and a pulping period of 154 minutes, corresponding to 20.68% pulp yield, 80.56% cellulose content, and 70.34% lignin removal. Analysis of variance (ANOVA), was used to determine the most important variables that improve the extraction process of cellulose. The experiment outcomes matched those predicted by the model (Predicted R2 = 0.9980, Adjusted R2 = 0.9994), demonstrating the adequacy of the model used. FTIR analysis confirmed the elimination of the non-cellulosic fiber constituents. The lignin and hemicellulose-related bands (around 1514 cm−1, 1604 cm−1, 1239 cm−1, and 1734 cm−1) decreased with chemical treatment, indicating effective cellulose extraction by the soda-anthraquinone method. Similar results were obtained by XRD, SEM and thermogravimetric analysis of the extracted cellulose. Therefore, Grevillea robusta fall leaves are suitable renewable, cost-effective, and environmentally friendly non-wood biomass for cellulose extraction.

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

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

Analysis of Heat Transfer Performance of Oscillating Heat Pipes Based on a Central Composite Design

Oscillating heat pipes (OHPs) are very promising cooling devices. Their heat transfer performance is af- fected by many factors, and the form of the relationship between the performance and the factors is complex and non-linear. In this paper, the effects of charging ratio, inclination angle, and heat input and their interaction effects on heat transfer performance of a looped copper-water OHP are analyzed. First, suppose that the relationship between the response and the variables approximates a second-order model. And use the central composite design to arrange the ex- periment. Then, the method of least squares is used to estimate the parameters in the second-order model. Finally, multi- variate variance analysis is used to analyze the model. The results show that the assumption is right, that is to say, the re- lationship is well modeled by a second-order function. Among the three main effect variables, the effect of inclination angle is the most significant, but their interaction effects are not significant. In the range of the considered factors, both the optimum charging ratio and the optimum inclination angle increase as the heating water flow rate increases.

Effect of Variable Selection on Multidisciplinary Design Optimization:a Flight Vehicle Example

Different multidisciplinary design optimization （MDO） problems are formulated and compared. Two MDO formulations are applied to a sounding rocket in order to optimize the performance of the rocket. In the MDO of the referred vehicle, three disciplines have been considered, which are trajectory, propulsion and aerodynamics. A special design structure matrix is developed to assist data exchange between disciplines. This design process uses response surface method （RSM） for multidisciplinary optimization of the rocket. The RSM is applied to the design in two categories： the propulsion model and the system level. In the propulsion model, RSM determines an approximate mathematical model of the engine output parameters as a function of design variables. In the system level, RSM fits a surface of objective function versus design variables. In the first MDO problem formulation, two design variables are selected to form propulsion discipline. In the second one, three new design variables from geometry are added and finally, an optimization method is applied to the response surface in the system level in order to find the best result. Application of the first developed multidisciplinary design optimization procedure increased accessible altitude （performance index） of the referred sounding rocket by twenty five percents and the second one twenty nine.