Correlation of work function and stacking fault energy through Kelvin probe force microscopy and nanohardness in diluteα-magnesium

Electronic interactions of the Group 2A elements with magnesium have been studied through the dilute solid solutions in binary Mg-Ca,Mg-Sr and Mg-Ba systems.This investigation incorporated the difference in the‘Work Function'(ΔWF)measured via Kelvin Probe Force Microscopy(KPFM),as a property directly affected by interatomic bond types,i.e.the electronic structure,nanoindentation measurements,and Stacking Fault Energy values reported in the literature.It was shown that the nano-hardness of the solid-solutionα-Mg phase changed in the order of Mg-Ca>Mg-Sr>Mg-Ba.Thus,it was shown,by also considering the nano-hardness levels,that SFE of a solid-solution is closely correlated with its‘Work Function'level.Nano-hardness measurements on the eutectics andΔWF difference between eutectic phases enabled an assessment of the relative bond strength and the pertinent electronic structures of the eutectics in the three alloys.Correlation withΔWF and at least qualitative verification of those computed SFE values with some experimental measurement techniques were considered important as those computational methods are based on zero Kelvin degree,relatively simple atomic models and a number of assumptions.As asserted by this investigation,if the results of measurement techniques can be qualitatively correlated with those of the computational methods,it can be possible to evaluate the electronic structures in alloys,starting from binary systems,going to ternary and then multi-elemental systems.Our investigation has shown that such a qualitative correlation is possible.After all,the SFE values are not treated as absolute values but rather become essential in comparative investigations when assessing the influences of alloying elements at a fundamental level,that is,free electron density distributions.Our study indicated that the principles of‘electronic metallurgy'in developing multi-elemental alloy systems can be followed via practical experimental methods,i.e.ΔWF measurements using KPFM and nanoindentation.

Effect of stacking fault energy on mechanical properties of ultrafine-grain Cu and Cu-Al alloy processed by cold-rolling

Cu,Cu-2.2%Al and Cu-4.5%Al with stacking fault energies（SFE） of 78,35 and 7 mJ/m2 respectively were processed by cold-rolling（CR） at liquid nitrogen temperature（77 K） after hot-rolling.X-ray diffraction measurements indicate that a decrease in SFE leads to a decrease in crystallite size but increase in microstrain,dislocation and twin densities of the CR processed samples.Tensile tests at room temperature indicate that as the stacking fault energy decreases,the strength and ductility increase.The results indicate that decreasing stacking fault energy is an optimum method to improve the ductility without loss of strength.

Stacking fault energy,yield stress anomaly, and twinnability of Ni_3Al:A first principles study

Using first principles calculations combined with the quasiharmonic approach, we study the effects of temperature on the elastic constants, generalized stacking fault energies, and generalized planar fault energies of Ni3Al. The antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies, and twinning energies decrease slightly with temperature. Temperature dependent anomalous yield stress of Ni3Al is predicted by the energybased criterion based on elastic anisotropy and antiphase boundary energies. It is found that p increases with temperature and this can give a more accurate description of the anomalous yield stress in Ni3Al. Furthermore, the predicted twinnablity of Ni3Al is also decreasing with temperature.

Stacking fault energy and electronic structure of molybdenum under solid solution softening/hardening

Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.

Effect of Stacking Fault Energy on the Mechanism of Texture Formation during Alternating Bending of FCC Metals and Alloys

Alternating bending shear stresses lead to the formation of twin orientations in the texture of FCC materials with middle and low stacking fault energy (SFE). Only in the stainless steel with a low SFE during alternating bending with different number of cycles components of shear texture {111};{hkl};{001} were formed. Copper (middle SFE), along with orientations of twinning and cubic texture formed orientation of deformation {135}. During alternating bending of aluminum (high SFE), a dynamic recovery occurred. The share of initial cubic texture increases with the increase of number of cycles of alternating bending and reaches its maximum after three cycles. Share of component of texture Goss increased slightly. The most significant change of the microstructure and texture occurred during the first 3 - 5

EFFECT OF Cr AND Al CONTENT ON THE STACKING FAULT ENERGY IN r-Fe-Mn ALLOYS

The effects of Cr and Al content were investigated on the stacking fault energy in austenitic Fe-31Mn-(0-7.26)Cr-0.96C and Fe-31Mn-(0-8.68)Al-0.85C alloys by the thermodynamic analysis. The results show that the additions of chromium or aluminum increase the non-magnetic component of the stacking fault energy in the γ-Fe-Mn alloys, and the effect of aluminum is larger than that of chromium. The change in the magnetic entropy caused in the antiferromagnetic transition increases the free energy difference between the γ and s phases in the γr-Fe-Mn alloys. The effects of chromium and aluminum on the magnetic component were discussed on the basis of the influence of both upon the antiferromagnetic transition in the γ-Fe-Mn alloys.

Variation in Creep Rupture of γ′ Strengthened Superalloys with Stacking Fault Energy of Matrices

The correlation between the creep rupture behaviour and the stacking fault energy of matrices of γ′strengthened superalloys has been studied dur- ing constant load creep.At high temperature and intermediate stress,the creep rupture time and strain strongly depend on the stacking fault energy of matrices rather than the creep friction stress,but at higher stress,the role of grain boundary carbides becomes more obvious. However,in the considerably extensive stress range investigated here,the mean creep rate is a power function of the stacking fault energy of matrices and the power index decreases with in- creasing initial applied stress.Particularly,at inter- mediate stresses the product of this index and the initial applied stress compensated by the shear modulus is same for two series of superalloys. Hence,this product may be a criterion predicting that the matrix deformation controls high tempera- ture creep rupture.

Stacking fault probability and stacking fault energy in CoNi alloys

The stacking fault probability of CoNi alloys with different contents of Ni was measured by X ray diffraction methods. The results show that the stacking fault decreases with increasing Ni content and with increasing temperature. The thermodynamical calculation has found an equation that can express the stacking fault energy γ of CoNi at temperature T . The phase equilibrium temperature depends on the composition of the certain alloy. The relationship between stacking fault energy γ and stacking fault probability P sf is determined.

EFFECT OF STACKING－FAULT ENERGY ON RESIDUALSUBSTRUCTURE OF EXPLOSIVE SHOCK LOADED METALS

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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.

Determination of stacking fault energies in a high-Nb TiAl alloy at 298 K and 1273 K

The stacking fault energies of Ti-46Al-8.5Nb-0.2W alloy at 298 K and 1273 K were determined. The principle for the determination of the stacking fault energies is based on the fact that the stacking fault energy and the elastic interaction energy acting on the dissociated partial dislocations are equal. After the compress deformations with the strain of 0.2% at 298 K and 1273 K, and water quench to maintain the dislocation structures deformed at 1273 K, the dissociation distances between two partial dislocations were determined by weak beam transmission electron microscopy (WBTEM) technique. Based on these dissociation distances and the corresponding calculation method, the stacking fault energies were determined to be 77-81 mJ/m2 at 298 K and to be 57-60mJ/m2 at 1273 K respectively.

First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni

We analyze the influences of interstitial atoms on the generalized stacking fault energy （GSFE）, strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for the （112） （111） and / 101） （ 1 1 1） systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the （10T） direction while facilitating plastic deformation by slipping along the （115） direction. There is a different impact on the mechanical behavior of Ni when the interstitials are located in the slip plane. The evaluation of the Rice criterion reveals that the addition of the interstitials H and O increases the brittleness in Ni and promotes the probability of cleavage fracture, while the addition of S and N tends to increase the ductility. Besides, P, H, and S have a negligible effect on the deformation tendency in Ni, while the tendency of partial dislocation is more prominent with the addition of N and O. The addition of interstitial atoms tends to increase the high-energy barrier γmax, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.

Doping effects on the stacking fault energies of the γ' phase in Ni-based superalloys

The doping effects on the stacking fault energies(SFEs),including the superlattice intrinsic stacking fault and superlattice extrinsic stacking fault,were studied by first principles calculation of the/phase in the Ni-based superalloys.The formation energy results show that the main alloying elements in Ni-based superalloys,such as Re,Cr,Mo,Ta,and W,prefer to occupy the Al-site in Ni3 AI,Co shows a weak tendency to occupy the Ni-site,and Ru shows a weak tendency to occupy the Al-site.The SFE results show that Co and Ru could decrease the SFEs when added to fault planes,while other main elements increase SFEs.The double-packed superlattice intrinsic stacking fault energies are lower than superlattice extrinsic stacking fault energies when elements(except Co) occupy an Al-site.Furthermore,the SFEs show a symmetrical distribution with the location of the elements in the ternary model.A detailed electronic structure analysis of the Ru effects shows that SFEs correlated with not only the symmetry reduction of the charge accumulation but also the changes in structural energy.

Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation

The effect of Re on stacking fault （SF） nucleation under shear strain in Ni is investigated using the climbing image nudged elastic band method with a Ni-A1-Re embedded-atom-method potential. A parameter （△Ebsf）, the activation energy of SF nucleation under shear strain, is introduced to evaluate the effect of Re on SF nucleation under shear strain. Calcu- lation results show that △Ebsf decreases with Re addition, which means that SF nucleation under shear strain in Ni may be enhanced by Re. The atomic structure observation shows that the decrease of △Ebsf may be due to the expansion of local structure around the Re atom when SF goes through the Re atom.

Determination of stacking fault energies in a high-Nb TiAl alloy at 298 K and 1273 K

The stacking fault energies of Ti-46Al-8.5Nb-0.2W alloy at 298 K and 1273 Kwere determined. The principle for the determination of the stacking fault energies is based on thefact that the stacking fault energy and the elastic interaction energy acting on the dissociatedpartial dislocations are equal. After the compress deformations with the strain of 0.2% at 298 K and1273 K, and water quench to maintain the dislocation structures deformed at 1273 K, thedissociation distances between two partial dislocations were determined by weak beam transmissionelectron microscopy (WBTEM) technique. Based on these dissociation distances and the correspondingcalculation method, the stacking fault energies were determined to be 77-81 mJ/m^2 at 298 K and tobe 57-60mJ/m^2 at 1273 K respectively.

W元素在新型镍基粉末高温合金中的强化作用

通过真空感应熔炼(VIM)棒料+电极感应熔炼氩气雾化(EIGA)制粉+热等静压(HIP)成形+热处理(HT)工艺制备三种W含量(质量分数4.1%、6.1%和8.1%)的新型镍基粉末高温合金实验锭坯。以此锭坯为对象,结合金属材料相图计算及材料性能模拟软件JMatPro 6.5计算,利用SEM、EBSD和XRD分析W含量对热处理态锭坯显微组织(如晶粒尺寸、退火孪晶、γ′强化相及错配度)的影响,测试分析不同温度下合金的拉伸性能,通过经验公式量化分析各强化机制对合金室温屈服强度的贡献情况。结果表明,随着W含量增加,γ基体层错能明显降低,热处理态退火孪晶界Σ3数量增多;W促使晶内一次γ′强化相由立方状加速粗化为固态枝晶状,对γ′总量和二次、三次γ′的影响不大;W进入γ基体产生晶格畸变的程度大于γ′强化相,使得γ′/γ错配度呈下降趋势;W有助于提高室温和650~800℃拉伸强度,但略微降低塑性;W主要起固溶强化、γ/γ′共格应变强化和晶界强化作用,其中固溶强化贡献相对最低,固溶强化时以强化γ基体为主,γ基体固溶强化和γ/γ′共格应变强化效果随W含量增加而减弱,W含量为6.1%时晶界强化效果最大;固溶强化、γ/γ′共格应变强化和晶界强化贡献值总和不足室温屈服强度实测值的50%,合金以γ′相沉淀强化为主,测试值和计算值较为吻合。

低层错能CrCoNi基(中)高熵合金的强化方法研究

低层错能的CrCoNi基(中)高熵合金在室温或低温下具有优异的断裂韧性。同时,在冲击条件下变形机理的多样性使CrCoNi基(中)高熵合金具有优异的抗变形能力,有望作为抗冲击结构材料被应用于极端环境中。然而,金属材料“强度-塑性”的倒置关系在CrCoNi基(中)高熵合金中依然存在,低的屈服强度限制了CrCoNi基(中)高熵合金的潜在应用。因此,选择合适的强化方法,提高CrCoNi基(中)高熵合金的屈服强度,同时保持高塑性,成为目前高熵合金研究的热点。本文从固溶元素、晶内缺陷、相结构3个方面介绍了目前应用在CrCoNi基(中)高熵合金中的强化方法,从固溶原子、间隙原子、位错、孪晶、相变、梯度结构等多方面讨论了强韧化机制,并以CrCoNi基(中)高熵合金的变形机理为切入点,分析了不同方法对合金性能的提升机理,为低层错能高强韧合金的设计提供了思路。

bcc结构下二元合金Fe-X(X=Cr,Co,Mo,W)低温低浓度下固溶软化行为的机制

采用第一性原理计算研究了体心立方(bcc)Fe的4种二元合金Fe-X(X=Cr,Co,Mo,W)低温低浓度下固溶软化行为的机制,发现低温低浓度下的固溶软化行为由双扭结形核控制,由溶质原子直接引起双扭结形核势垒降低为固溶软化的本征机制,而由溶质原子对间隙原子清除减少双扭结形核为固溶软化的外部机制.分别计算了bcc Fe的4种二元合金Fe-X(X=Cr,Co,Mo,W)中反映双扭结形核势垒的原子行位移(ARD)能和堆垛层错(GSF)能.计算结果表明,仅Cr可微弱降低ARD和GSF能,而Co,Mo,W均引起ARD和GSF能升高,因此,依据固溶软化的本征机制,仅Cr引起固溶软化,而Co,Mo,W均引起固溶强化.Cr,Mo,W与周围Fe原子均为反铁磁相互作用,Co与Fe为铁磁相互作用.尽管铁磁/反铁磁相互作用与价电子数(电子构型)具有一定相关性,双扭结形核势垒并不与价电子数(电子构型)明显相关.进一步的计算表明,双扭结形核势垒与其结合能呈现正相关关系,Cr与Fe结合能减弱,因此双扭结形核势垒降低,而Co,Mo,W与Fe结合能增强,因此双扭结形核势垒升高.而结合能并未表现出与原子半径、电子数(电子构型)的明显相关性,因此,双扭结形核势垒并不与原子半径、电子数(电子构型)明显相关.依据本征机制,Co,Mo,W与Fe的结合能增强引起双扭结形核势垒升高,因此为固溶强化,其二元合金低温低浓度下的固溶软化行为无法用本征机制解释,需要考虑外部机制(如间隙C原子的作用),而Cr二元合金的固溶软化行为可能为本征机制.

CoNi基合金力学行为与变形机制的原位探究

采用真空电弧熔炼、高温锻造及室温拔丝技术制备了Co_(62)Ni_(38)与Cr_(8)Co_(62)Ni_(30)(原子百分比)两种合金丝材。利用拉伸实验表征了两种合金的力学行为,利用穿透式广角X射线衍射技术原位追踪了合金变形过程中晶格参数与相结构演变。随后根据原位X射线衍射数据计算了两种合金的层错能与相变自由能,并与力学行为及变形机制建立联系。结果表明,Cr元素添加使合金屈服强度、抗拉强度、均匀伸长率及加工硬化率同时提升。原位X射线衍射结果表明Co_(62)Ni_(38)合金变形过程中未发生相变,Cr_(8)Co_(62)Ni_(3)0合金变形过程中发生应力诱发马氏体相变,且Cr_(8)Co_(62)Ni_(3)0合金层错能相比Co_(62)Ni_(38)合金下降约18%,相变自由能下降约42%。综上,Cr元素添加产生了固溶强化效应,有效降低了合金的层错能与相变自由能,促进应力诱发相变,使加工硬化率显著提高,从而明显改善合金的力学性能。

Interplay between temperature-dependent strengthening mechanisms and mechanical stability in high-performance austenitic stainless steels

The effects of deformation temperature on the transformation-induced plasticity(TRIP)-aided 304L,twinning-induced plasti-city(TWIP)-assisted 316L,and highly alloyed stable 904L austenitic stainless steels were compared for the first time to tune the mechan-ical properties,strengthening mechanisms,and strength-ductility synergy.For this purpose,the scanning electron microscopy(SEM),electron backscattered diffraction(EBSD),X-ray diffraction(XRD),tensile testing,work-hardening analysis,and thermodynamics calcu-lations were used.The induced plasticity effects led to a high temperature-dependency of work-hardening behavior in the 304L and 316L stainless steels.As the deformation temperature increased,the metastable 304L stainless steel showed the sequence of TRIP,TWIP,and weakening of the induced plasticity mechanism;while the disappearance of the TWIP effect in the 316L stainless steel was also observed.However,the solid-solution strengthening in the 904L superaustenitic stainless steel maintained the tensile properties over a wide temper-ature range,surpassing the performance of 304L and 316L stainless steels.In this regard,the dependency of the total elongation on the de-formation temperature was less pronounced for the 904L alloy due to the absence of additional plasticity mechanisms.These results re-vealed the importance of solid-solution strengthening and the associated high friction stress for superior mechanical behavior over a wide temperature range.