Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation defects.The results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure V.The peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point defects.Meanwhile,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point defects.The defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial diffusivity.Furthermore,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure V.The reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic stage.These results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs.

Intelligent Design of High Strength and High Conductivity Copper Alloys Using Machine Learning Assisted by Genetic Algor

Metallic alloys for a given application are usually designed to achieve the desired properties by devising experimentsbased on experience, thermodynamic and kinetic principles, and various modeling and simulation exercises.However, the influence of process parameters and material properties is often non-linear and non-colligative. Inrecent years, machine learning (ML) has emerged as a promising tool to dealwith the complex interrelation betweencomposition, properties, and process parameters to facilitate accelerated discovery and development of new alloysand functionalities. In this study, we adopt an ML-based approach, coupled with genetic algorithm (GA) principles,to design novel copper alloys for achieving seemingly contradictory targets of high strength and high electricalconductivity. Initially, we establish a correlation between the alloy composition (binary to multi-component) andthe target properties, namely, electrical conductivity and mechanical strength. Catboost, an ML model coupledwith GA, was used for this task. The accuracy of the model was above 93.5%. Next, for obtaining the optimizedcompositions the outputs fromthe initial model were refined by combining the concepts of data augmentation andPareto front. Finally, the ultimate objective of predicting the target composition that would deliver the desired rangeof properties was achieved by developing an advancedMLmodel through data segregation and data augmentation.To examine the reliability of this model, results were rigorously compared and verified using several independentdata reported in the literature. This comparison substantiates that the results predicted by our model regarding thevariation of conductivity and evolution ofmicrostructure and mechanical properties with composition are in goodagreement with the reports published in the literature.

Effect of component substitution on the microstructure and mechanical properties of MCoCrFeNiTi_x (M = Cu, Al) solid-solution alloys

MCoCrFeNiTix （M = Cu, Al; x： molar ratio, x = 0, 0.5） alloys were prepared using the new alloy-design strategy of equal-atomic ratio and high entropy. By the component substitution orAl for Cu, the microstructure changes from the face-centered cubic solid solution of original CuCoCrFeNiTix alloys to the body-centered cubic solid solution of AlCoCrFeNiTix alloys. Compared with original CuCoCrFeNiTix alloys, AlCoCrFeNiTix alloys keep the similar good ductility and simultaneously possess a much higher compressive strength, which are even superior to most of the reported high-strength alloys like bulk metallic glasses.

Effects of Ni content on the cast and solid-solution microstructures of Cu-0.4wt% Be alloys

The effects of Ni content（0–2.1wt%）on the cast and solid-solution microstructures of Cu-0.4wt%Be alloys were investigated,and the corresponding mechanisms of influence were analyzed.The results show that the amount of precipitated phase increases in the cast alloys with increasing Ni content.When the Ni content is 0.45wt%or 0.98wt%,needle-like Be_（21）Ni_5 phases form in the grains and are mainly distributed in the interdendritic regions.When the Ni content is 1.5wt%or greater,a large number of needle-like precipitates form in the grains and chain-like Be_（21）Ni_5 and Be Ni precipitates form along the grain boundaries.The addition of Ni can substantially refine the cast and solid-solution microstructures of Cu-0.4wt%Be alloys.The hindering effects of both the dissolution of Ni into the matrix and the formation of Be–Ni precipitates on grain-boundary migration are mainly responsible for refining the cast and solid-solution microstructures of Cu-0.4wt%Be alloys.Higher Ni contents result in finer microstructures;however,given the precipitation characteristics of Be–Ni phases and their dissolution into the matrix during the solid-solution treatment,the upper limit of the Ni content is 1.5wt%–2.1wt%.

Effect of solid-solution temperature on the microstructure of Fe-Ni based high strength low thermal expansion (HSLTE) alloy

The influence of solid-solution temperature on the dissolution of carbide precipitates, the average grain size and the microhardness of the austenite matrix in an Fe-Ni based high strength low thermal expansion （HSLTE） alloy was investigated to obtain the proper temperature range of the solid-solution process. The XRD analysis, microstructure observations, and the theoretical calculations showed that the Mo-rich M2C-type precipitates in the Fe-Ni based HSLTE alloy dissolve completely at about 1100℃. The average grain size of the studied alloys increases from 14 to 46 μm in the temperature range of 1050 to 1200℃. The microhardness of the matrix decreases gust for the sake of solid-solution treatment, but then increases later with increasing solution temperature because of the solution strengthening effect.

The Role of Nd Solid-Solution and Grain-Boundary Segregation in Binary NiAl Intermetallic Compound

The role of Nd solid-solution and grain-boundary segregation in binary NiAl alloy was studied based on microhardness and compressive macrostrain. X-ray and Auger spectra studies indicate that Nd not only is soluble in grain interiors, but also segregates to the grain boundaries. Nd solid-solution induces an increase of the microhardness from 269 to 290 HV in grain interiors and segregation results in an enhancement of hardness from 252 to 342 HV on grain boundaries. Thus, the cohesion of grain boundaries is enhanced by Nd segregation, which make the alloy doped with 0.05 wt pct Nd exhibit more compressive microstrain, i.e. the higher the compressive ductility at room temperature, the better the final surface condition at elevated temperature. Finally, a discussion was made on the reason that Nd strengthens the grain boundaries in NiAl intermetallic alloy.

Effect of Heating Temperature on the Grain Size and Titanium Solid-Solution of Titanium Microalloyed Steels

Through studying on the heating process of titanium microalloyed steels, the influence of heating temperature on the austenite grain size and the solid dissolution, precipitation law of Ti microalloying element were analyzed, and the results showed that, the austenite grain size increased with the increase of heating temperature, When the heating temperature reached 1050°C and 1250°C, the austenite grains appeared the obvious coarsening process twice. TiC particles dissolved gradually as the heating temperature increased. When the heating temperature rose to 1100°C, TiC particles disappeared basically, When the heating temperature rose to 1250°C, TiN particles began to be dissolved and grow up.

Heat treatment/property relationships for solid-solution strengthened superalloys

Solid-solution strengthened superalloys are widely used because they possess excellent levels of high temperature strength and environmental resistance in combination with ease of fabrication.This latter factor is of utmost importance since it is a primary economic determinant.From a metal producer's point of view,it determines the viable range of product forms that can be offered to the marketplace.From a user's point of view,it determines the viable range of manufacturing processes that can be used to make the final product.For both the producer and user,an alloy's heat treatment and property response is a central issue for defining fabricability.The areas of interest are typically quite fundamental and include such phenomena as recrystallization and grain growth,critical strain effects,relief of residual stresses,and cooling rate effects.In heat resisting alloys,these phenomena often involve subtle complexities due to the precipitation of carbides and,in some cases,the precipitation of intermetallic phases. This paper will deal with these complexities,providing relevant data and concrete examples wherever possible.The information presented should enable the proper selection of heat treatment practices for solid-solution strengthened superalloys.

Corrosion characteristics of single-phase Mg-3Zn alloy thin film for biodegradable electronics

Biodegradable metals as electrodes, interconnectors, and device conductors are essential components in the emergence of transient electronics, either for passive implants or active electronic devices, especially in the fields of biomedical electronics. Magnesium and its alloys are strong candidates for biodegradable and implantable conducting materials because of their high conductivity and biocompatibility, in addition to their well-understood dissolution behavior. One critical drawback of Mg and its alloys is their considerably high dissolution rates originating from their low anodic potential, which disturbs the compatibility to biomedical applications. Herein, we introduce a single-phase thin film of a Mg-Zn binary alloy formed by sputtering, which enhances the corrosion resistance of the device electrode, and verify its applicability in biodegradable electronics. The formation of a homogeneous solid solution of single-phase Mg-3Zn was confirmed through X-ray diffraction and transmission electron microscopy. In addition, the dissolution behavior and chemistry was also investigated in various biological fluids by considering the effect of different ion species. Micro-tensile tests showed that the Mg-3Zn alloy electrode exhibited an enhanced yield strain and elongation in relation to a pure Mg electrode. Cell viability test revealed the high biocompatibility rate of the Mg-3Zn binary alloy thin film. Finally, the fabrication of a wireless heater demonstrated the integrability of biodegradable electrodes and highlighted the ability to prolong the lifecycle of thermotherapy-relevant electronics by enhancing the dissolution resistance of the Mg alloy.

Strongly Correlated Effect in TiS2

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.

Stabilization of low-valence transition metal towards advanced catalytic effects on the hydrogen storage performance of magnesium hydride

Magnesium hydride(MgH_(2))has been widely regarded as a potential hydrogen storage material owing to its high gravimetric and volumetric capacity.Its sluggish kinetics and high activation energy barrier,however,severely limit its practical application.Transition metal oxides(TMOs)have been extensively used as catalysts to improve the hydrogen storage performance of MgH_(2),but the low-valence transition metal(TM)ions,resulting from the reduction of TMOs accompanied by the formation of inactive Mg O,have been demonstrated to be the most effective components.Herein,we theoretically and experimentally confirm that the doping of low-valence TMs into Mg O could effectively weaken the Mg-H bonds and decrease the energy required for hydrogen desorption from MgH_(2),leading to superior catalytic activity compared to both TMOs and Mg O.In particular,the apparent activation energy for the dehydrogenation of Mg(Nb)O-catalyzed MgH_(2)could be reduced to only 84.1 kJ mol^(-1),and the reversible capacity could reach around 7 wt.%after 5 cycles with a capacity retention of 96%.Detailed theoretical calculations confirm that the remarkable orbital hybridization between Mg(Nb)O and MgH_(2)promotes charge transfer from MgO to the MgH_(2)monomer,resulting in significantly weakened stability of MgH_(2),which could effectively enhance its hydrogen storage performance.

Advances in the research of nitrogen containing stainless steels

The current status of nitrogen containing stainless steels at home and aboard has been introduced. The function and existing forms of nitrogen in the stainless steels, influence of nitrogen on mechanical properties and anti-corrosion properties as well as the application of nitrogen containing cast stainless steels were discussed in this paper. It is clear that nitrogen will be a potential and important alloying element in stainless steels. And Argon Oxygen Decarbonization (AOD) refining can provide an advanced manufacture process for nitrogen containing stainless steels with ultra-low- carbon and high cleanliness.

Suppressing oxygen redox in layered oxide cathode of sodium-ion batteries with ribbon superstructure and solid-solution behavior

Sodium-ion batteries(SIBs)are proved as one of the most acceptable candidates for replacing lithium-ion batteries in some fields by virtue of a similar“rocking chair”mechanism and the abundance of sodium.The voltage,rate performance,and energy density of these batteries are mainly determined by the cath-odes.Hence,a Li-Ni-Co co-substituted P2-Na_(0.67)[Li_(0.1)(Mn_(0.7)Ni_(0.2)Co_(0.1))_(0.9)]O_(2)(NLMNC)with ribbon super-structure is prepared with the aim of multi-ion synergistic modification.Owing to the addition of Ni and Co,the Jahn-Teller distortion of Mn can be suppressed corresponding with the improved structural stability,and a little bit of oxygen redox activities is triggered.When with the substitution of 10%Li,the X-ray diffraction(XRD)peaks of NLMNC show the ribbon superstructure at about 21°and 22°.The smooth charge/discharge profiles of the NLMNC cathode exhibit the solid-solution reaction.In addition,the platform at high voltage disappears corresponding with the existing oxygen redox activities being suppressed which may be related to the ribbon superstructure and the promotion of the Ni redox.Such NLMNC cathode can deliver a reversible discharge capacity of 123.5 mA h g^(-1)at 10 mA g^(-1).Even if the current density increases to 500 mA g^(-1),a reversible discharge capacity of 112.8 mA h g^(-1)still can be ob-tained.The distinguished cycling stability is related to the reversible migration of Li+between the metal oxide layer and the interlayer and low volume change during cycling.It is also needing to be mentioned that the capacity retention of NLMNC cathode is about 94.4%(based on the highest discharge capacity)after 100 cycles.This work presents an effective route to develop high-performance cathodes for SIBs.

Realizing Complete Solid-Solution Reaction to Achieve Temperature Independent LiFePO_(4) for High Rate and Low Temperature Li-Ion Batteries

The lithium iron phosphate battery(LiFePO4 or LFP)does not satisfactorily deliver the necessary high rates and low temperatures due to its low Li+diffusivity,which greatly limits its applications.The solid-solution reaction,compared with the traditional two-phase transition,needs less energy,and the lithium ion diffusivity is also higher,which makes breaking the barrier of LFP possible.However,the solid-solution reaction in LFP can only occur at high rates due to the lattice stress caused by the bulk elastic modulus.Herein,pomegranate-like LFP@C nanoclusters with ultrafine LFP@C subunits(8 nm)(PNCsLFP)were synthesized.Using in situ X-ray diffraction,we confirmed that PNCsLFP can achieve complete solid-solution reaction at the relatively low rate of 0.1C which breaks the limitation of low lithium ion diffusivity of the traditional LFP and frees the lithium ion diffusivity from temperature constraints,leading to almost the same lithium ion diffusivities at room temperature,0,−20,and−40℃.The complete solid-solution reaction at all rates breaks the shackles of limited lithium ion diffusivity on LFP and offers a promising solution for next-generation lithium ion batteries with high rate and low temperature applications.

Short-range ordering plays a determining role in the low-cycle fatigue life improvement of fcc metals: A conclusive study on low solid-solution hardening Ni-Cr alloys

The effect of short-range ordering (SRO) on the low-cycle fatigue (LCF) behavior of low solid-solution hardening Ni-Cr alloys with high stacking fault energies (SFEs) was systematically studied under cycling at constant total strain amplitude (Δε t /2) in the range of 0.1%–0.7%. The results show that an inducement of SRO structures can notably improve the fatigue life of the alloy regardless of Δε t /2, and several unique fatigue characteristics have been detected, including the transition of fatigue cracking mode from intergranular cracking to slip band cracking, the non-negligible evolution from non-Masing behavior in pure Ni to Masing behavior in the Ni-40Cr alloy, and the secondary cyclic hardening behavior in the Ni-10Cr and Ni-20Cr alloys. All these experimental phenomena are tightly associated with the transformation in cyclic deformation mechanisms that is induced by SRO based on the “glide plane softening” effect. Furthermore, a comprehensive fatigue life prediction model based on total hysteresis energy has been reasonably proposed, focusing on the analyses of the macroscopic model parameters (namely the fatigue cracking resistance exponent β and the crack propagation resistance parameter W 0 ) and microscopic damage mechanisms. In brief, on the premise that the effects of SFE and friction stress can be nearly ignored, as in the case of the present low solid-solution hardening Ni-Cr alloys with high SFEs, an enhancement of SRO in face-centered cubic metals has been convincingly confirmed to be an effective strategy to improve their LCF performance.

Volume-complementary bipolar layered oxide enables stable symmetric sodium-ion batteries

The commercialization of sodium-ion batteries is based on developing low-cost,highly stable,and safe cathode and anode electrodes.However,the promising hard carbon anode and layered oxide cathode suffer from low sodium-embedded potential near 0.1 V and severe phase transitions,which cause safe problem and short lifespan,respectively.Herein,we design a low-strain bipolar P2-Na_(0.7)Ni_(0.25)Fe_(0.2)Ti_(0.55)O_(2) to solve the mentioned obstacles,whereas(Ni,Fe)and Ti provide charge compensation when it is used as cathode and anode,respectively.It is revealed that the bipolar layered oxide undergoes solid-solution reaction when used as cathode or anode,and exhibits volume-complementary feature in a sodium-ion full-cell,as identified by in-situ X-ray diffraction.Remarkably,the safe symmetric sodium-ion full-cell exhibits excellent cyclic stability with 91.7%capacity retention after 200 cycles.This work will provide a new horizon for designing safe and stable sodium-ion batteries.

Effects of solid-solution temperature on microstructure and mechanical properties of a novel 2000MPa grade ultra-high-strength steel

A novel 2000 MPa grade ultra-high-strength steel AIR0509 with high fracture toughness and low cost has recently been developed. The effects of solid-solution temperature on the microstructure and mechanical properties of this steel were inves-tigated. The increase in solid-solution temperature first increased and then decreased the values of ultimate strength (UTS) and Charpy U-notch (CUN) energy. The increase in the UTS and CUN values was caused by the dissolution of the primary carbides M6C and MC, while the decrease in both strength and toughness was due to the increase in the prior austenite grain size. Samples that were solid-solution treated at 1000℃ exhibited an optimal combination of strength and toughness with a UTS of 2020MPa, yield strength of 1780MPa, and CUN energy of 68J, as well as a correlative fracture toughness KIC value of about 105MPam1/2.

Effect of solid-solution treatment on corrosion and electrochemical behaviors of Mg-15Y alloy in 3.5 wt.% NaCl solution

The effect of solid-solution treatment on corrosion and electrochemical mechanisms of Mg-15Y alloy in 3.5 wt.% NaCl solution was investigated by electrochemical testing, immersion testing and SEM observation. The results indicated that the corrosion resistance of Mg-15Y sample gradually deteriorated with immersion time increasing, which was consistent with the observation of corrosion morphologies. The solid-solution treatment decreased the amounts of second phase Mg24Ys. The Ecor~ and corrosion rate of as-cast samples were both lower than those of solid solution-treated samples, and both increased with increment of solid solution-treated time. The corrosion mechanism was proposed for the galvanic, pitting and filiform corrosion which varied with the immersion time and solid-solution treatment.

Solid-solution alloy nanoclusters of the immiscible gold-rhodium system achieved by a solid ligand-assisted approach for highly efficient catalysis

Striking effects are expected in solid-solution alloying,which offers enormous possibilities for various applications,especially in industrial catalysis.However,phase diagrams have revealed that a wide range of metallic elements are immiscible with each other even above their melting points.Achieving such unknown alloying between different immiscible metallic elements is highly desirable but challenging.Here,for the first time,by using an innovative solid ligand-assisted approach,we achieve the solid-solution alloying between the bulk-immiscible Au and Rh in plenty of clean,ultrafine(∼1.6 nm)and highly dispersed nanoclusters.The solid-solution alloying of immiscible Au and Rh significantly enhances their catalytic performance toward the hydrogen evolution from formic acid in contrast to the monometallic Au and Rh nanoclusters.Moreover,the resultant binary solid-solution nanoclusters are stable without any segregation during catalytic reactions.The approach demonstrated here for homogeneously mixing the immiscible metals at the atomic scale will benefit the creation of advanced alloys and their catalytic applications in future.

Effect of solid-solution strengthening on deformation mechanisms and strain hardening in medium-entropy V_(1-x)Cr_(x)CoNi alloys

High-and medium-entropy alloys(HEAs and MEAs)possess high solid-solution strength.Numerous investigations have been conducted on its impact on yield strength,however,there are limited reports regarding the relation between solid-solution strengthening and strain-hardening rate.In addition,no attempt has been made to account for the dislocation-mediated plasticity;most works focused on twinning-or transformation-induced plasticity(TWIP or TRIP).In this work we reveal the role of solidsolution strengthening on the strain-hardening rate via systematically investigating evolutions of deformation structures by controlling the Cr/V ratio in prototypical V_(1-x)Cr_(x)CoNi alloys.Comparing the TWIP of CrCoNi with the dislocation slip of V_(0.4)Cr_(0.6)CoNi,the hardening rate of CrCoNi was superior to slip-band refinements of V_(0.4)Cr_(0.6)CoNi due to the dynamic Hall-Petch effect.However,as V content increased further to V_(0.7)Cr_(0.3)CoNi and VCoNi,their rate of slip-band refinement in V_(0.7)Cr_(0.3)CoNi and VCoNi with high solid-solution strength surpassed that of CrCoNi.Although it is generally accepted in conventional alloys that deformation twinning results in a higher strain-hardening rate than dislocation-mediated plasticity,we observed that the latter can be predominant in the former under an activated huge solid-solution strengthening effect.The high solid-solution strength lowered the cross-slip activation and consequently retarded the dislocation rearrangement rate,i.e.,the dynamic recovery.This delay in the hardening rate decrease,therefore,increased the strain-hardening rate,results in an overall higher strain-hardening rate of V-rich alloys.