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.

Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide

Stacking faults(SFs)are often present in silicon carbide(SiC)and affect its thermal and heat-transport properties.However,it is unclear how SFs influence thermal transport.Using non-equilibrium molecular dynamics and lattice dynamics simulations,we studied phonon transport in SiC materials with an SF.Compared to perfect SiC materials,the SF can reduce thermal conductivity.This is caused by the additional interface thermal resistance(ITR)of SF,which is difficult to capture by the previous phenomenological models.By analyzing the spectral heat flux,we find that SF reduces the contribution of low-frequency(7.5 THz-12 THz)phonons to the heat flux,which can be attributed to SF reducing the phonon lifetime and group velocity,especially in the low-frequency range.The SF hinders phonon transport and results in an effective interface thermal resistance around the SF.Our results provide insight into the microscopic mechanism of the effect of defects on heat transport and have guiding significance for the regulation of the thermal conductivity of materials.

Unusual F_(3)stacking fault in magnesium

An unusual F_(3)basal stacking fault resulting from twin-dislocation interaction in magnesium is observed in molecular dynamics simulation.The F_(3)fault is produced in the twin lattice from the interaction between a migrating(1012)twin boundary and a partial dislocation of either a prismatic<c>edge,or a prismatic<c+a>mixed dislocation in the matrix.The condition is that the partial dislocation needs to have a negative sign and lie on a plane intersecting a compression site of the twin boundary.The F_(3)fault can also be generated when a positive basal<a>mixed dislocation in the twin lattice,with slip plane intersecting a compression site of the twin boundary,interacts with a basal-prismatic twinning disconnection.The F_(3)fault comprises two I_(1) faults that have the same character but are separated by two basal layers.It has one end connected to the twin boundary,and the other end bounded by a lattice defect with a Burgers vector identical to that of a 30°Shockley partial dislocation.The formation frequency of the F_(3)fault is higher at a lower shear stress(below∼400 MPa)and/or a lower temperature(100 K and 200 K).The F_(3)fault can decompose into a glissile 30°Shockley and a T_(2) fault at a temperature above∼400 K.The relationships between the F_(3)fault and other types of basal stacking faults such as I_(2),T_(2) or paired I_(1) faults that are separated by multiple basal layers are discussed.

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.

Enhancing the strain hardening and ductility of Mg-Y alloy by introducing stacking faults

Due to the insufficient slip systems,Mg and its alloys exhibit poor ductility during plastic deformation at room temperature.To solve this problem,alloying is considered as a most effective method to improve the ductility of Mg alloys,which attracts wide attentions of industries.However,it is still a challenge to understand the ductilization mechanism,because of the complicated alloying elements and their interactions with Mg matrix.In this work,pure Mg and Mg-Y alloys were comparatively studied to investigate the effect of Y addition on microstructure evolution and mechanical properties.A huge increase of uniform elongation,from 5.3%to 20.7%,was achieved via only 3 wt%addition of yttrium.TEM results revealed that the only activated slip system in pure Mg was basalslip,led to its poor ductility at room temperature.In contrast,a large number of stacking faults and non-basal dislocations with<c>component were observed in the deformed Mg-Y alloy,which was proposed as the main reason for significant improvement of strain hardening and ductility.High resolution TEM indicated that most of the stacking faults were II and 12 intrinsic faults,which played a critical role in improving the ductility of Mg-Y alloy.Addition of Y into Mg alloy decreased the stacking fault energy,which induced high density stacking faults in the grain interior.

Corrosion behavior of Mg-3Gd-1Zn-0.4Zr alloy with and without stacking faults

To develop biodegradable magnesium alloy with desirable corrosion properties,a low Gd-containing Mg-3Gd-1Zn-0.4Zr(wt%,GZ31K)alloy was prepared.The as-cast ingot was solution treated and then hot extruded.Microstructures were characterized by scanning electron microscopy(SEM).Corrosion behavior of the alloy under each condition was studied by hydrogen evolution and quasi in-situ corrosion methods.It has been found that the as-cast alloy is composed ofα-Mg,stacking faults(SFs)at the outer edge of the matrix grains,and eutectic phase along the grain boundaries.After solution treatment,the SFs disappear and precipitates rich in Zn and Zr elements form in the grain interior and boundaries.The microstructure is significantly refined after extrusion.Hydrogen evolution tests show that the as-cast alloy exhibits the best corrosion resistance,and the solution-treated alloy has the worst corrosion resistance.Corrosion rate of the alloy under each condition decreases first and then increases with prolonging immersion time.Corrosion experiments demonstrate thatα-Mg was corroded preferentially,the eutectic phase and precipitates exhibit better corrosion resistance.The as-extruded alloy demonstrates uniform corrosion due to fine and homogeneous microstructure.

Recent developments on corrosion behaviors of Mg alloys with stacking fault or long period stacking ordered structures

Corrosion is one of the most drawbacks which restricts the wide applications of Mg alloys.In the last decade,the corrosion behaviors of Mg alloys with stacking fault(SF)and/or long period stacking ordered(LPSO)structures have obtained increasing attention.However,the corrosion mechanism of the SF–or LPSO–containing Mg alloys has not been well illustrated and even reverse results have been reported.In this paper,we have reviewed recent reports on corrosion behaviors of SF–or LPSO–containing Mg alloys to better clarify and understand the significance and mechanism.Moreover,some deficiencies are presented and advises are proposed for the development of corrosion resistant Mg alloys with SF or LPSO structures.

Effects of Nd on microstructure and mechanical properties of as-cast Mg-12Gd-2Zn-xNd-0.4Zr alloys with stacking faults

In order to study the effects of Nd addition on microstructure and mechanical properties of Mg-Gd-Zn-Zr alloys,the microstruc-ture and mechanical properties of the as-cast Mg-12Gd-2Zn-xNd-0.4Zr(x=0,0.5wt%,and 1wt%)alloys were investigated by using optical microscope,scanning electron microscope,X-ray diffractometer,nano indentation tester,microhardness tester,and tensile testing machine.The results show that the microstructures mainly consist ofα-Mg matrix,eutectic phase,and stacking faults.The addition of Nd plays a significant role in grain refinement and uniform microstructure.The tensile yield strength and microhardness increase but the compression yield strength decreases with increasing Nd addition,leading to weakening tension-compression yield asymmetry in reverse of the Mg-12Gd-2Zn-xNd-0.4Zr alloys.The highest ultimate tensile strength(194 MPa)and ultimate compression strength(397 MPa)are obtained with 1wt%Nd addition of the alloy.

Formation of I1 stacking fault by deformation defect evolution from grain boundaries in Mg

I_(1)stacking faults(SFs)in Mg alloys are regarded as the nucleation sites of<c+a>dislocations that are critical for these alloys to achieve high ductility.Previously it was proposed that the formation of I_(1)SFs requires the accumulations of a large number of vacancies,which are difficult to achieve at low temperatures.In this study,molecular dynamics(MD)and molecular statics(MS)simulations based on empirical interatomic potentials were applied to investigate the deformation defect evolutions from the symmetric tilt grain boundaries(GBs)in Mg and Mg-Y alloys under external loading along<c>-axis.The results show the planar faults(PFs)on Pyramidal I planes first appear due to the nucleation and glide of(1/2 c+p)partial dislocations from GBs,where p=1/3(1010).These partial dislocations with pyramidal PFs interact with other defects,including pyramidal PFs themselves,GBs,and ppartial dislocations,generating a large amount of I_(1)SFs.Detailed analyses show the nucleation and growth of I_(1)SFs are achieved by atomic shuffle events and deformation defect reactions without the requirements of vacancy diffusion.Our simulations also suggest the Y clusters at GBs can reduce the critical stress for the formation of pyramidal PFs and I_(1)SFs,which provide a possible reason for the experimental observations that Y promotes the<c+a>dislocation activities.

Alloy Model for the Stacking Fault Energy

An accurate and simple model of stacking fault energy for alloys (solid solutions) has beendeveloped based on the embedded-atom method. The calculated value of stacking fault energy35 mJ/m2 for 304 austenitic stainless steel, is in a good agreement with the experimental one,30 mJ/m2. In the present model we find that the Hirth’s empirical relationship is also suitablefor alloy.

On the stacking fault forming probability and stacking fault energy in carbon-doped 17 at%Mn steels via transmission electron microscopy and atom probe tomography

Assessing the stacking fault forming probability(P_(sf)) and stacking fault energy(SFE)in medium-or highMn base structural materials can anticipate and elucidate the microstructural evolution before and after deformation.Typically,these two parameters have been determined from theoretical calculations and empirical results.However,the estimation of SFE values in Fe–Mn–C ternary systems is a longstanding debate due to the complicated nature of carbon:that is,whether the carbon doping indeed plays an important role in the formation of stacking faults;and how the amount of carbon atoms exist at grain boundaries or at internal grains with respect to the nominal carbon doping contents.Herein,the use of atom probe tomography and transmission electron microscopy(TEM)unveils the influence of carbondoping contents on the structural properties of dual-phase Fe–17 Mn–x C(x=0–1.56 at%)steels,such as carbon segregation free energy at grain boundaries,carbon concentration in grain interior,interplanar D-spacings,and mean width of intrinsic stacking faults,which are essential for SFE estimation.We next determined the Psfvalues by two different methods,viz.,reciprocal-space electron diffraction measurements and stacking fault width measurements in real-space TEM images.Then,SFEs in the Fe–17 Mn–x C systems were calculated on the basis of the generally-known SFE equations.We found that the high amount of carbon doping gives rise to the increased SFE from 8.6 to 13.5 m J/m^(2)with non-linear variation.This SFE trend varies inversely with the mean width of localized stacking faults,which pass through both other stacking faults and pre-existingε-martensite plates without much difficulty at their intersecting zones.The high amount of carbon doping acts twofold,through increasing the segregation free energy(due to more carbon at grain boundaries)and large lattice expansion(due to increased soluble carbon at internal grains).The experimental data obtained here strengthens the composition-dependent SFE maps for predicting the deformation structure and mechanical response of other carbon-doped high-Mn alloy compositions.

Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations

The variation of stacking fault energy(SFE)in a number of binary Cu alloys is predicted through considering the Suzuki segregation by the full potential linearly augmented plane wave(FPLAPW)method.The calculated results show that some solute atoms(Mg,Al,Si,Zn,Ga,Ge,Cd,Sn,and Pb),which prefer to form the Suzuki segregation,may decrease the value of SFE;while the others(Ti,Mn,Fe,Ni,Zr,Ag,and Au),which do not cause the Suzuki segregation may not decrease the SFE.Furthermore,it is interesting to find that the former alloying elements are located on the right of Cu group while the latter on the left of Cu group in the periodic table of elements.The intrinsic reasons for the new findings can be traced down to the valences electronic structure of solute and Cu atoms,i.e.,the similarity of valence electronic structure between solute and Cu atoms increases the value of SFE,while the difference decreases the value of SFE.

Stacking fault,dislocation dissociation,and twinning in Pt_(3) Hf compounds:a DFT study

The Pt3Hf compound plays a decisive role in strengthening Pt-Hf alloy systems.Evaluating the stacking fault,dislocation dissociation,and twinning mechanisms in Pt3Hf is the first step in understanding its plastic behavior.In this work,the generalized stacking fault energies(GSFE),including the complex stacking fault(CSF),the superlattice intrinsic stacking fault(SISF),and the antiphase boundary(APB) energies,are calculated using firstprinciples calculations.The dislocation dissociation,deformation twinning,and yield behavior of Pt3Hf are discussed based on GSFE after their incorporation into the Peierls-Nabarro model.We found that the unstable stacking fault energy(γus) of(111)APB is lower than that of SISF and(010) APB,implying that the energy barrier and critical stress required for(111)APB generation are lower than those required for(010)APB formation.This result indicates that the a<110> superdislocation will dissociate into two collinear a/2<110> superpartial dislocations.The a/2<110> dislocation could further dissociate into a a/6<112> Shockley dislocation and a a/3<211> superShockley dislocation connected by a SISF,which results in an APB→SISF transformation.The study also discovered that Pt3 Hf exhibits normal yield behavior,although the cross-slip of a a/2<110> dislocation is not forbidden,and the anomalous yield criterion is satisfied.Moreover,it is observed that the energy barrier and critical stress for APB formation increases with increasing pressure and decreases as the temperature is elevated.When the temperature rises above 1400 K,the a/2<110> dislocation slipping may change from the {111} planes to the {100} planes.

Counter-balancing effects of Si on C partitioning and stacking fault energy of austenite in 10Mn quenching and partitioning steel

Silicon is an essential alloying element in quenching and partitioning(Q&P)steels,because it is known to suppress carbide precipitation during partitioning step and promote carbon partitioning to stabilize austenite.When 2 wt%Si was added to 10Mn-2Al-0.2C steel,the size and fraction of the carbides formed during partitioning became smaller than in the Si-free counterpart.Moreover,the suppression of carbide formation promoted C partitioning into austenite as expected.However,austenite stability was always lower with Si under the equivalent partitioning condition because Si effectively decreased the stacking fault energy of austenite.As partitioning progressed,the both yield and tensile strengths of the Si-added steel exceeded that of the Si-free steel with the similar ductility level.This was because Si was an effective solid solution strengthener,and the austenite in the Si-added steel exhibited the appropriate stability to gradually transform into martensite throughout the deformation.The resulting strengthening effect compensated for the softening caused by martensite recovery.Consequently,strain hardening rate decreased continuously throughout deformation,which resulted in high tensile strength and ductility.

Formation mechanism of partial stacking faults by incompletemixed-mode phase transformation: A case study of Fe-Ga alloys

Partial stacking faults(PSFs) formed by incomplete mixed-mode phase transformation have been found to exhibit unfixed slip distance of closely-packed planes unlike those of the deformation-induced stacking faults(SFs) with fixed distance. Though engineering PSFs can yield appealing properties, such as the enhanced damping capacity, understanding of the interaction between lattice distortion and atomic diffusion and their influences on forming PSFs is still far from being clear. Herein we performed a case study on aged Fe-Ga alloy that undergoes a mixed-mode phase transformation from body-centered cubic(BCC)to ordered face-centered cubic(FCC). The TEM investigations showed that the faulted {111}-FCC distance of the PSFs is shorter than a/6<112> of the typical {111}-<112> SFs in deformed FCC materials and the PSFs have disordered Fe and Ga arrangements. Further studies revealed that such PSFs will not be completely dissociated at FCC twin boundaries(TBs) even after long term isothermal aging. Consequently,the formation of PSFs can be ascribed to the transformation-dependent atomic ordering and lattice shear strain of the parent BCC lattice, where the diffusion-controlled glides of the PSFs-associated dislocations will accelerate atomic diffusions due to the dislocation-pipe effect along <112>-FCC direction, but may hinder the atomic diffusions across the {111}-FCC TBs due to the retarding effect. This study may add important insight into the defects process during mixed-mode phase transformation and broaden the knowledge of the interaction between concurrently-happened lattice distortion and atomic diffusion.

Plasticity-induced stacking fault behaviors ofγ'precipitates in novel CoNi-based superalloys

Implementation of novelγ/γ'Co-based superalloys with higher strength and improved creep durability is a challenging task for researchers.The lack of atomic-level understanding of plastic deformation behavior has seriously limited the exploration of the full capacity of Co-based alloys.We put forward a comprehensive study of generalized stacking fault energies by first principles to explore the effect of Ni and Al/W on the plastic deformation mechanism ofγ'precipitates in Co-based superalloys.It is found that alloying Ni and adjusting Al/W obviously change the dislocation glide and twinning nucleation in theγ'precipitates by altering the stable fault energies and the unstable fault energy barriers.Excessive addition of either Ni or W deteriorates the strength even the stability of alloys.The ratio of effective planar fault energy(ΔEp)bridges intrinsic energy barriers and various deformation mechanisms of superalloys at elevated temperatures.Except for alloying effects,the grain orientation also significantly governs the operation of the plastic deformation of superalloys.Our theoretical results agree with the available measurements and well capture the observed phenomena in experiments.

Controlling dynamic recrystallization via modified LPSO phase morphology and distribution in Mg-Gd-Y-Zn-Zr alloy

Featured initial microstructures of Mg-11Gd-4Y-2Zn-0.5Zr alloy(wt%) were obtained by adjusting temperatures of solid solution and cooling methods, including island intergranular 18R and 14H LPSO phases with low-density stacking faults, differentially spaced lamellar intragranular 14H-LPSO phases, and network intergranular 18R-LPSO phases with high-density intragranular stacking faults. Effects of these featured LPSO phases and stacking faults on dynamic recrystallization(DRX) behavior were investigated via hot compression. Promoted DRX behavior via particle stimulated nucleation(PSN) is introduced by coexisting intergranular island 18R and 14H LPSO phases and intragranular wide spacing lamellar 14H-LPSO phases, contributing the highest DRX fraction of 42.6%. Conversely, it is found that DRX behavior with network intergranular 18R-LPSO phases and dense intragranular stacking fault is considerably inhibited with the lowest fraction of 22.8%. That is, the restricted DRX due to dislocations pinning by stacking faults overwhelms the enhanced DRX behavior via PSN of island intergranular 18R and 14H LPSO phases. Specially, compared with dense intragranular lamellar 14H-LPSO phases, high-density stacking faults exert a larger inhibition effect on DRX behavior.

Developing new Mg alloy as potential bone repair material via constructing weak anode nano-lamellar structure

The mechanics-corrosion and strength-ductility tradeoffs of magnesium(Mg)alloys have limited their applications in fields such as orthopedic implants.Herein,a fine-grain structure consisting of weak anodic nano-lamellar solute-enriched stacking faults(SESFs)with the average thickness of 8 nm and spacing of 16 nm is constructed in an as-extruded Mg96.9Y1.2Ho1.2Zn0.6Zr0.1(at.%)alloy,obtaining a high yield strength(YS)of 370 MPa,an excellent elongation(EL)of 17%,and a low corrosion rate of 0.30 mm y−1(close to that of high-pure Mg)in a uniform corrosion mode.Through scanning Kelvin probe force microscopy(SKPFM),one-dimensional nanostructured SESFs are identified as the weak anode(∼24 mV)for the first time.The excellent corrosion resistance is mainly related to the weak anodic nature of SESFs and their nano-lamellar structure,leading to the more uniform potential distribution to weaken galvanic corrosion and the release of abundant Y^(3+)/Ho^(3+)from SESFs to form a more protective film with an outer Ca_(10)(PO_(4))_(6)(OH)_(2)/Y_(2)O_(3)/Ho_(2)O_(3) layer(thickness percentage of this layer:72.45%).For comparison,the as-cast alloy containing block 18R long period stacking ordered(LPSO)phase and the heat-treated alloy with fine lamellar 18R-LPSO phase(thickness:80 nm,spacing:120 nm)are also studied,and the characteristics of SESFs and 18R-LPSO phase,such as the weak anode nature of the former and the cathode nature of the latter(37-90 mV),are distinguished under the same alloy composition.Ultimately,we put forward the idea of designing Mg alloys with high mechanical and anti-corrosion properties by constructing"homogeneous potential strengthening microstructure",such as the weak anode nano-lamellar SESFs structure.

Dislocation configuration evolution during extension twinning and its influence on precipitation behavior in AZ80 wrought magnesium alloy

Thermomechanical treatment T10(extension twinning+aging treatment)can largely enhance the precipitation strengthening effect of magnesium alloys.In this study,dislocation structure evolution and precipitation behavior during T10 treatment of an AZ80 extruded bar were analyzed mainly by two-beam diffraction in TEM.At a compressive strain of 1%in the extrusion direction(ED),a typical dislocation configuration,including basal I1 stacking faults(SFs)and<c+a>dislocations,has been established in extension twins.As the strain reaches 7%,the volume fraction of extension twins increases to more than 90%at which point high dense I1 SFs and<c+a>dislocations occur.After aging for 2 h at 150℃for the 7%strained sample,masses of basal I1 SFs and<c+a>dislocations remain in the extension twins and can act as effective nucleation sites and solute fast-diffusion channels for continuous precipitates.Consequently,the precipitates in extension twins become highly dense.

Molecular dynamics study on the effect of temperature on HCP→FCC phase transition of magnesium alloy

To explore the effect of temperature on the phase transformation of HCP→FCC during compression, the uniaxial compression process of AZ31 magnesium alloy was simulated by the molecular dynamics method, and the changes of crystal structure and dislocation evolution were observed. The effects of temperature on mechanical properties, crystal structure, and dislocation evolution of magnesium alloy during compression were analyzed. It is concluded that some of the Shockley partial dislocation is related to FCC stacking faults. With the help of TEM characterization, the correctness of the correlation between some of the dislocations and FCC stacking faults is verified. Through the combination of simulation and experiment, this paper provides an idea for the in-depth study of the solid-phase transformation of magnesium alloys and provides reference and guidance for the design of magnesium alloys with good plasticity and formability at room temperature.