Twin Boundaries Research Articles

Dependence of mechanical and surface properties on crystallographic orientation, twin boundaries, and temperature in CoCrFeMn0.3Ni high-entropy alloys

The CoCrFeMnNi high-entropy alloy (HEA) has been widely studied for its mechanical properties and thermal stability, yet its tribological behaviour remains under explored. In this article, we investigate the effects of temperature and twin boundary spacing on the surface nanotribological properties and subsurface damage of CoCrFeMn0.3Ni HEA through molecular dynamics simulations. Among the orientations, [001] exhibits the highest friction coefficient, indicating the greatest restriction to indenter movement. Higher temperatures reduce wear rates, showing good thermal stability, likely due to thermal softening that decreases high-stress regions and the driving force for dislocation nucleation. Monocrystalline HEA shows lower scratch resistance than twinned workpieces. The loading force correlates with twin boundary distance, with twins increasing strength but excessive twins causing softening. Material removal becomes easier in large twinned workpieces. In monocrystalline HEA, plastic deformation is dominated by partial dislocation slip. However, in twinned workpieces, there are not only partial dislocation slips but also dislocation slips parallel to the twin and twin migration. These findings have important implications for HEA design and their applications in extreme conditions.

Direct observation of the evolution behavior of micro to nanoscale precipitates in austenitic heat-resistant steel via electron channeling contrast imaging

Precipitation directly determines the high-temperature properties of the austenitic heat-resistant steels. The precipitations of MX, Z-phase, M23C6 and σ-phase, ranging from micrometers to nanometers, are commonly characterized using the scanning electron microscopy (SEM) and transmission electron microscopy (TEM). However, details of their evolution behavior are still unclear due to the limited SEM resolution using the traditional sampling method and the limited spatial resolution of TEM. In this work, field emission SEM-based electron channel contrast imaging (ECCI) techniques with flexible sampling routes were introduced to observe the precipitation evolution behavior of HR3C steel after aging at 700 °C for 8095 h. We showed that the coarse primary-MX and Z-phase in the as-received steel are relatively stable during aging. The coarse M23C6 and tiny secondary Z-phase dispersions were rapidly formed along the grain/twin boundaries and within dislocation arrays inside the grain interior, respectively. We further found that the M23C6 at grain boundaries would change from continuous to semi-continuous due to the formation of σ-phases, while in twin boundaries, it would become continuous over aging. Moreover, we showed that the σ-phases were in-situ transformed from M23C6 at the grain boundaries via its dissolution, facilitating the nucleation of tiny Z-phase inside the σ-phase grains, and this phenomenon has not been reported so far. We have demonstrated that ECCI with an electrolytic-polishing-based sampling route is effective in revealing multi-scale precipitation with high-throughput efficiency, and it allows the direct observation of the complex behavior of precipitates down to the nanoscale using a bulk sample. This method can be used as an efficient way for the quantitative microstructure study.

Evolution of microstructure and properties of nanocrystalline NiCo alloy under high-energy laser shock

In this study, nanocrystalline NiCo alloy was prepared through electrodeposition and subjected to high-energy laser shock (HELS) treatment to investigate the influence of laser shock on the microstructures and properties. An analysis of phase composition, microstructural evolution, texture evolution, and hardness was conducted. The results indicated that under HELS, there was no change in phase composition, while there was a slight reduction in grain size, as well as in the quantities of Low-angle grain boundaries (LAGBs) and twin boundaries (TBs). The texture evolution revealed that HELS led to a more uniform overall texture due to grain boundary (GB) mediate deformation mechanisms, along with the generation of a significant amount of 9R phases, causing a shift in texture orientation from (110) to (100). The internal structure of nanocrystalline NiCo showed an accumulation of numerous dislocations post-laser shock, with randomly oriented dislocations interacting to form Lomer-Cottrell Locks (L-C Locks) and 9R phases. Additionally, interactions with large stacking faults (SFs) also resulted in their dissociation into multiple 9R phases. The hardness enhancement was mainly attributed to the accumulation of dislocations within the grain and the generation of a significant quantity of 9R phases.

Twin boundary formation in Pb thin film under conditions of the quantum confinement effect

Twin boundary formation in Pb thin film under conditions of the quantum confinement effect

Developmental trajectories of children’s radical awareness and Chinese character recognition in the early elementary grades and their influential factors: based on parallel process latent growth curve model

Developmental trajectories of children’s radical awareness and Chinese character recognition in the early elementary grades and their influential factors: based on parallel process latent growth curve model

Improving the strength-ductility synergy and surface properties of NiFe29Cr21CuMo-based alloy laser welding subsequent deep cryogenic treatment and vacuum plasma WC20Cr3C2NiX coating

The novel research work focused on enhancing the mechanical properties and joining strengths of laser welding (LW) procedures on a sample of NiFe29Cr21CuMo-based alloy. Moreover, the surface properties and microstructure were improved by vacuum plasma spraying the WC20Cr3C2NiX coating (vacuum plasma spray coating (VPSC)) and deep cryogenic treatment (DCT). Based on temperature, two DCTs (DCT-(L)–(H)) were carried out: −180°C and 250°C on twin boundaries structure, NiFeCr phase, CrMo structure, and µ-austenite lattice structure was observed of the inner surface layer. The plasma spray WC20Cr3C2NiX coating technology was used to improve the outer layer and residual stress. The DCT and VPSC process investigations using electron backscatter diffraction demonstrated unambiguously that the inner and outer surface layer of the µ′(Ni–Fe2Cr3), Fe–CrC, β′-Fe2Cr4, CrCoMn structure, and twin boundary's structure were present. Heat inputs on plasma spray coating samples were more affected in the inner and outer surface layer to the formation of strong crystallographic NiCr phase, β′-Ni/Cr, and CrC/Mn structure. Moreover, the CrMn structure, Fe(AsO4) phase, and NiFeBCr phase abruptly increased the hardness value of DCT-(L) samples of the outer surface. The DCT-(H)–VPSC method yielded a hardness value of 18% highly present. Peak profile investigation revealed the various ranges: 0 to −600 µm for LW + DCT-(H) coating samples, 225–350 µm for LW + DCT-(L) coating samples, and −100 to −200 µm for LW + DCT-(L)–(H) coating. Electrochemical analysis employing potential dynamic polarization was used to assess each sample's corrosion resistance. The corrosion resistance and surface characteristics of DCT and VPSC were superior.

Balancing the Charge Separation and Surface Reaction Dynamics in Twin-Interface Photocatalysts for Solar-to-Hydrogen Production.

Solar-driven photocatalytic green hydrogen (H2) evolution reaction presents a promising route toward solar-to-chemical fuel conversion. However, its efficiency has been hindered by the desynchronization of fast photogenerated charge carriers and slow surface reaction kinetics. This work introduces a paradigm shift in photocatalyst design by focusing on the synchronization of charge transport and surface reactions through the use of twin structures as a unique platform. With CdS twin structure (CdS-T) as a model, the role of twin boundaries in modulating surface reactions and facilitating charge migration is systematically investigated. Utilizing transient absorption (TA) and time-resolved infrared (TRIR) spectroscopies, it is revealed that CdS-T achieves charge separation on a picosecond timescale and, importantly, the surface reaction at the twin boundary with the involvement of holes also occurs within 100ps to 3ns. This synchronization of charge donation and surface regeneration significantly enhances the hydrogen evolution process. Accordingly, CdS-T exhibits superior activity for visible light photocatalytic H2 production, withthe H2 production rate of 55.61mmol h-1 g-1 and remarkable stability (>30h), outperforming pristine CdS significantly. This study underscores the transformative potential of twin structures in photocatalysis, offering a new avenue to synchronize charge transport and surface reactions.

Gypsum: From the Equilibrium to the Growth Shapes—Theory and Experiments

The gypsum crystals (CaSO4×2H2O) crystallizes in a low symmetry system (monoclinic) and shows a marked layered structure along with a perfect cleavage parallel to the {010} faces. Owing to its widespread occurrence, as a single or twinned crystal, here the gypsum equilibrium (E.S.) and growth shapes (G.S.) have been re-visited. In making the distinction among E.S. and G.S., in the present work, the basic difference between epitaxy and homo-taxy is clearly evidenced. Gypsum has also been a fruitful occasion to recollect the general rules concerning either contact or penetration twins, for free growing and for twinned crystals nucleating onto pre-existing substrates. Both geometric and crystal growth aspects have been considered as well, by unifying theory and experiments of crystallography and crystal growth through the intervention of βadh, the physical quantity representing the specific adhesion energy between gypsum and other phases. Hence, the adhesion energy allowed us to systematically use the Dupré’s formula. In the final part of the paper, peculiar attention has been paid to sediments (or solution growth) where the crystal size is very small, in order to offer a new simple way to afford classical (CNT) and non-classical nucleation (NCNT) theories, both ruling two quantities commonly used in the industrial crystallization: the total induction times (\({\text t_{\text{ind}}^{\text{total}}}\)) and crystal size distribution (CSD).

Non‐selective Defect Minimization towards Highly Efficient Metal‐Organic Framework Membranes for Gas Separation

The persistence of defects in polycrystalline membranes poses a substantial obstacle to reaching the theoretical molecular sieving separation and scaling up production. The low membrane selectivity in most reported literature is largely due to the unavoidable non‐selective defects during synthesis, leading to a mismatch between the well‐defined pore structure of polycrystalline molecular sieve materials. This paper presents a novel approach for minimizing non‐selective defects in metal‐organic framework (MOF) membranes by a constricted crystal growth strategy in a confined environment. The in‐situ ZIF formation using the densely packed seeding array between the substrate and the pre‐grown top ZIF layer yields a confined membrane interlayer, which is highly uniform with a tightly packed crystalline structure. Unlike uncontrolled crystal growth, we purposely regulate the interlayer membrane growth in the direction parallel to the substrate. A notable 99% decrease in defects in the confined interlayer was achieved compared to the random‐grown top layer, leading to a ~353% increment in H2/N2 selectivity over the non‐confined reference MOF membrane. The performance of this new membrane sits in the optimal range above the Robeson upper bound. The membrane boasts a balanced high H2 permeability (>5000 Barrer) and selectivity (>50), significantly surpassing peer ZIF membranes.

Atomistic simulation of primary microstructure formation in metals during crystallization from the melt

Additive manufacturing of metallic parts by Selective Laser Melting (SLM) implies high temperature gradients and small volume of the melt bath. These conditions make the process scales close to those available for state-of-the-art massively parallel atomistic simulations. In the paper, the microscopic mechanisms responsible for the formation of primary microstructure during molten metal solidification are investigated using classical molecular dynamics (CMD). The 316L austenitic stainless steel with face centred cubic lattice, which is widely used in industry including SLM applications was chosen as a material for the CMD simulations. It was shown that solidified material inherits substrate defects and catches new ones, which interact with the solidification front thus producing the primary microstructure. Peculiarities of solidification in different crystallographic directions and solidification front interaction with grain boundaries and newly produced defects (mostly twin boundaries) as well as their formation are under study. Resulting microstructures of virtual samples are compared with those of real samples produced by SLM and analysed by the electron backscatter diffraction (EBSD) method. The comparison shows similarities of EBSD and CMD sample patterns and evidences for the capability of the large-scale atomistic simulations to reproduce main features of the microstructures formed in the metallic SLM additive production.

High-Throughput UV-Induced Synthesis and Screening of Alloy Electrocatalysts.

The combination of different elements in alloy catalysts can lead to improved activity as it provides opportunities to tune the electronic structures of surface atoms. However, the synthesis and performance screening of alloy catalysts through a vast chemical space are cost- and labor-intensive. Herein, a UV-induced, high-throughput method is reported for the synthesis and screening of alloy electrocatalysts in a fast and low-cost manner. A platform that integrates 37 mini-reaction-cells enables simultaneous UV-induced photodeposition of alloy nanoparticles with up to 37 compositions. These mini-reaction-cells further allow a transfer-free, high-throughput electrochemical performance screening. Binary (PtPd, PtIr, PdIr), ternary (PtPdIr, PtRuIr) and quaternary (PtPdRuIr) alloys have been synthesized with the activity of the binary alloys (57 compositions) for hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) being screened. The predicted high performance of identified alloy compositions are subsequently validated by standard measurements using a rotating disk electrode configuration. It is found that the as-synthesized alloy nanoparticles are rich in twin boundaries and thus possess lattice strain. Density functional theory calculation implies that the high ORR activity of the screened Pt0.75Pd0.25 alloy originates from the interplay between the differentiated adsorption sites because of alloying and the strain-induced modulation of the d-band center.

Research on Mechanical Properties of High‐Manganese Steel Coating Manufactured by Coaxial Powder‐Feeding Laser Cladding

Due to the process complexity of the high‐carbon high‐manganese steel (HMnS) in casting and arc welding, this article propose the coaxial powder‐feeding laser cladding (LC) of HMnS coating using self‐developed HMnS powders. Firstly, high‐carbon HMnS coatings are prepared on the 16Mn substrate using coaxial powder‐feeding LC technology. It has a single austenite phase, without large defects such as pores and cracks. Then, ultrasonic shock peening is used to harden the HMnS coating, and the mechanical properties such as microhardness, impact toughness, wear and tensile properties are measured, which prove that HMnS coating has excellent working hardening, plasticity, toughness, and wear resistance properties. Finally, transmission electron microscopy is used to investigate the coupling effects such as dislocations, multiple twinning, and stacking faults on the HMnS coating after tensile fracture (true strain 39.2%). The deformation strengthening mechanism based on the dynamic Hall–Petch effect is revealed. The research results provide a new method for the preparation of high‐carbon HMnS coatings, and a new idea for expanding the application of high‐carbon HMnS.

Atomistic and Theoretical Insights on Nanoprecipitates-Controlled Strengthening Behavior for Optimum Mechanical Performance in Nanotwinned NiCoCr Alloys

Abstract The nanoprecipitates and nanotwins enable to improve the mechanical performance of NiCo-based alloys. In this work, the molecular dynamics (MD) simulations are performed to investigate the strengthening mechanisms of nanotwinned medium-entropy NiCoCr alloys with various distributions and volume fractions of nanoprecipitates. MD simulations reveal that mechanical performance for the precipitates located in twin boundaries is better than that located in the twin lamellae. The precipitate-induced strengthening makes the nanotwinned NiCoCr alloys to achieve the maximum flow stress during increasing the precipitate volume fraction. The influences of volume fraction and distribution of the precipitate on winding and cutting mechanisms are analyzed comprehensively. The dislocation winding behavior, hindered twin boundaries deformation, and the adjacent precipitates connection control the precipitate strengthening mechanisms. A dislocation-based theoretical model is developed to forecast the size-dependent flow stress of nanotwinned metals with nanoprecipitates, in which the Orowan bypass mechanism and the dislocation pile-up behaviors are involved. The relationship between the microstructural size and the flow stress of nanotwinned metallic materials with nanoprecipitates is explored. The predictions for the flow stresses varied with the precipitate volume fraction are agreeable well with the results of MD simulation. The predicted maximum flow stresses and the corresponding critical volume fractions of nanoprecipitates are sensitive to the microstructural sizes.

Numerical study of turbulent eddy self-interaction in tokamaks with low magnetic shear. Part I: Linear simulations

Abstract This study examines the impact of low and zero magnetic shear, along with rational values of safety factor, on linear mode behavior in tokamak plasmas. We focus on how magnetic field line topology and parallel domain length influence linear mode structures and growth rates as magnetic shear decreases. Our results
show that as magnetic shear is reduced to low values, linear modes can transition between different branches, significantly affecting their characteristics. At zero magnetic shear, accurate modeling requires precisely capturing magnetic topology, as small deviations near rational surfaces can greatly impact growth rates. These findings are extended to nonlinear simulations in a companion paper (Volčokas, 2024), revealing that long turbulent eddies and magnetic field line topology play a crucial role in turbulence self-interaction and plasma transport.

Surface Reconstruction of Single-Twinned AgPdIr Nanoalloy during the Formate Oxidation and Dehydrogenation Reactions.

Formate has emerged as a promising energy carrier to generate electrons via formate oxidation reaction (FOR) and hydrogen via formate dehydrogenation reaction (FDR), and it is desirable but difficult to design a novel bifunctional (electro)catalyst to improve reaction kinetics. Herein, we construct the single-twinned AgPdIr (t-AgPdIr) nanoalloy to improve the catalytic activity and stability for the formate oxidation and dehydrogenation processes. The t-AgPdIr nanoalloy, characterized by a distinctive twinned structure with strains and a downshift of the d-band center, demonstrates an improved peak current density of 4.6 A·mgPd -1, a diminished onset potential of 0.45 V, a superior activity retention of 55.7% after 600 cycles, and a current density of 0.73 A·mgPd -1 following potentiostatic polarization for 3600 s. Additionally, the t-AgPdIr catalyst shows an enhanced turnover frequency value of 407.3 h-1, a higher volume of generated H2 gas up to 51.8 mL after 120 min of reaction, and an activity recovery of 90.7% after five reaction cycles. Impressively, compared with the as-prepared nanoalloy, the postreaction catalyst shows a stable strain state along the twin boundaries and a surface segregation of Pd and Ir elements after the formate oxidation and dehydrogenation reactions.

Effect of grain size and grain boundary type on intergranular stress corrosion cracking of austenitic stainless steel: A phase-field study

A phase-field model coupled with polycrystalline microstructure is utilized to investigate the effect of grain size and grain boundary types on intergranular stress corrosion cracking in austenitic stainless steels. Considering the dilute solution environment, the free energy density of the two phases is hypothesized to be in parabolic form. The slower corrosion crack propagation rate in coarse-grained microstructures can be attributed to a higher frequency of transgranular cracking. Low-angle grain boundaries can effectively deflect intergranular corrosion cracks into grains with lower corrosion susceptibility, thereby impeding crack propagation. Twin boundaries mitigate corrosion crack propagation by reducing potential initiation sites.

Facilitating martensitic reorientation via porous structure of Ti-doped Ni–Mn–Ga shape memory alloy

Abstract Porous Ni–Mn–Ga shape memory alloy with the pore size of 20–30 μm was fabricated by the powder metallurgy with the pore-forming agent of NaCl. The prepared alloy has a uniform pore distribution and a complete sintering neck, which reduces the number of grain boundaries. Pores constrain the transmission of stress, leading to stress concentration, which decreases the critical stress of martensitic twin variants reorientation (<10 MPa). Meanwhile, the strength of porous alloys can be tuned by the alloying of Ti. In addition, the porous Ni–Mn–Ga alloy obtained a lower critical stress for martensitic twin boundary motion after cyclic compression, which makes it suitable for devices that require energy absorption under low stress. The microstructure and mechanical properties of Ni–Mn–Ga porous alloy were analyzed, and the effects of pores on the Ni–Mn–Ga alloy were also discussed.

Effect of cryogenic rolling on the microstructure and properties of C70250 copper alloy

The application of cryogenic rolling technology serves to enhance the strength of a material by increasing the density of dislocations and refining the grain size. However, a high density of dislocations can lead to a reduction in its ductility. In this study, cryogenic rolling at low strain followed by subsequent aging treatment at temperatures between 450 and 550 ℃ was employed to introduce deformation twins into C70250 Cu alloys, aiming to balance both strength and electrical conductivity. The microstructural evolution and property changes of the alloy were examined throughout the cryogenic rolling and aging process using SEM, TEM, XRD, and various mechanical and electrical property tests. The results indicate that alloys subjected to cryogenic rolling and aging exhibit significantly improved strength compared to those treated at room temperature. The introduction of twinning through cryogenic rolling significantly enhances the efficiency of dislocation multiplication during rolling. This high dislocation density facilitates the nucleation of precipitated phases during the subsequent aging process, leading to superior mechanical properties. Within the integrated cryogenic rolling and aging treatment, the precipitated phases, dislocations, and twin boundaries collectively exert a synergistic reinforcing effect, resulting in exceptional yield and tensile strengths, reaching up to 685 MPa and 744 MPa, respectively. The findings in this study contribute to the development of novel methods for fabricating high-strength, high-conductivity copper alloys.

Slip transfer and crack initiation at grain and twin boundaries during strain-controlled fatigue of solution-hardened Ni-based alloys

Slip transfer/blocking at grain and twin boundaries as well as preferential fatigue crack nucleation locations were studied in two solution-hardened Ni-based alloys (Inconel 600 and Hastelloy C276) deformed under strain-controlled, fully-reversed cyclic deformation in the low-cycle fatigue regime. Electron backscatter diffraction-based slip trace analysis was used to identify the active slip systems after interrupted fatigue tests. It was found that the Luster-Morris parameter m′=0.6 was an accurate geometrical criteria to discriminate between slip transfer and blocking at grain and twin boundaries. Moreover, it was found that fatigue cracks initiation was always intergranular and cracks were nucleated at grain and twin boundaries when the slip transfer across was blocked. The probability of crack nucleation increased with the misorientation angle and was independent of the grain size. This behavior was associated with the development of stress concentrations at grain and twin boundaries as well as triple junctions in which slip was blocked and is different from previous reports on fatigue crack nucleation in Ni-based superalloys deformed, in which the slip system parallel to the TB in the parent grain was suitably oriented for slip. This contrast in the fatigue crack nucleation sites between both types of Ni alloys were attributed to the differences in the degree of strain localization and show how this factor controls damage nucleation in polycrystals.

Atomic simulation for the effect of short-range order and twin boundary on mechanical behavior of FeNiCrCoAl high-entropy alloys

Short-range order (SRO) structure has been considered a potential strengthening method to improve the mechanical properties of high-entropy alloys (HEAs). However, the reinforcement mechanism of SRO structure on the HEA is still unclear. Here, the effect of SRO degree, twin boundary (TB) and temperature on the mechanical properties of the FeNiCrCoAl HEAs with different Al contents under uniaxial tensile is investigated using molecular dynamics/Monte Carlo simulations. The results indicate that the strengthening effect caused by the SRO structure and the softening effect caused by the addition of Al atoms coexist in the HEAs, and their competition determines the mechanical properties of the HEAs. And the softening caused by Al atoms dominates the mechanical properties of the HEAs, and the mechanical properties of the HEAs decrease with the increase of Al content. The results show that Al content has a significant impact on the SRO structure of the HEAs and the degree of SRO decreases in the HEAs with the increase of Al content. It is worth noting that under the same alloy composition, the strengthening effect of the SRO structure on the alloys first increases and then decreases with increasing the degree of SRO. The results indicate that the strengthening effect of the SRO structure and TB together is greater than that of TB or SRO alone. In addition, the results also show that higher temperature is not conducive to the stability of SRO structure, and the strengthening effect of SRO on the HEAs decreases with the increase of temperature.