Minimizing the diffusivity difference between vacancies and interstitials in multi-principal element alloys.

Interstitial atoms usually diffuse much faster than vacancies, which is often the root cause for the ineffective recombination of point defects in metals under irradiation. Here, via ab initio modeling of single-defect diffusion behavior in the equiatomic NiCoCrFe(Pd) alloy, we demonstrate an alloy design strategy that can reduce the diffusivity difference between the two types of point defects. The two diffusivities become almost equal after substituting the NiCoCrFe base alloy with Pd. The underlying mechanism is that Pd, with a much larger atomic size (hence larger compressibility) than the rest of the constituents, not only heightens the activation energy barrier (Ea) for interstitial motion by narrowing the diffusion channels but simultaneously also reduces Ea for vacancies due to less energy penalty required for bond length change between the initial and the saddle states. Our findings have a broad implication that the dynamics of point defects can be manipulated by taking advantage of the atomic size disparity, to facilitate point-defect annihilation that suppresses void formation and swelling, thereby improving radiation tolerance.

Effect of local chemical order on the irradiation-induced defect evolution in CrCoNi medium-entropy alloy.

High- (and medium-) entropy alloys have emerged as potentially suitable structural materials for nuclear applications, particularly as they appear to show promising irradiation resistance. Recent studies have provided evidence of the presence of local chemical order (LCO) as a salient feature of these complex concentrated solid-solution alloys. However, the influence of such LCO on their irradiation response has remained uncertain thus far. In this work, we combine ion irradiation experiments with large-scale atomistic simulations to reveal that the presence of chemical short-range order, developed as an early stage of LCO, slows down the formation and evolution of point defects in the equiatomic medium-entropy alloy CrCoNi during irradiation. In particular, the irradiation-induced vacancies and interstitials exhibit a smaller difference in their mobility, arising from a stronger effect of LCO in localizing interstitial diffusion. This effect promotes their recombination as the LCO serves to tune the migration energy barriers of these point defects, thereby delaying the initiation of damage. These findings imply that local chemical ordering may provide a variable in the design space to enhance the resistance of multi-principal element alloys to irradiation damage.

First-principles theory of atomic-scale friction explored by an intuitive charge density fluctuation surface.

Atomic-scale friction theory, and even superlubricity, is inseparable from charge redistribution, but lacks a bridge to establish the potential link between them. Here, we first report a quantized charge density fluctuation surface (CDFS) by assembling silicene/graphene and germanene/graphene heterostructures and their corresponding homogeneous bilayers for DFT calculations. By observing the PES morphology, we see that it exhibits a decrease in friction by more than two orders of magnitude. A crucial physical quantity controlling the friction was found to be the charge density fluctuation during the friction process via analyzing the CDFSs. Such CDFS holds a universal applicability in van der Waals materials, and is recommended to explore the friction cooperating with PES. This will be a new idea for exploring whether friction is related to electrical properties by defining the conversion factor K for a wide series of interactions, including metallic, covalent, and van der Waals bonding. In particular, the same conversion factor K exists for van der Waals bonding, and a mutual identification between the CDFS and PES can be achieved.

Lightweight, breathable and self-cleaning polypyrrole-modified multifunctional cotton fabric for flexible electromagnetic interference shielding.

The thriving of wearable electronics and the emerging new requirements for electromagnetic interference (EMI) shielding have driven the innovation of EMI shielding materials towards lightweight, wearability and multifunctionality. Herein, the hierarchical polypyrrole nanotubes (PNTs)/PDMS structures are rationally constructed on the textile for obtaining multifunctional and flexible EMI shielding textiles by in-situ polymerization and surface coating. The modified cotton fabric possesses a conductivity of about 2715.8 S/m and an SET of 28.2 dB in the X band when the thickness is only 0.5 mm. After ultrasonic treatment, cyclic bending and washing, the conductivity and EMI shielding performance remain stable and exhibit long-term durability. Importantly, the textile's inherent lightweight, breathable and soft properties have been completely retained after modification. This work shows application potentiality in the field of EMI pollution protection and affords a novel path for the construction of multifunctionally wearable and durable EMI shielding materials.

The origin of exceptionally large ductility in molybdenum alloys dispersed with irregular-shaped La2O3 nano-particles.

Molybdenum and its alloys are known for their superior strength among body-centered cubic materials. However, their widespread application is hindered by a significant decrease in ductility at lower temperatures. In this study, we demonstrate the achievement of exceptional ductility in a Mo alloy containing rare-earth La2O3 nanoparticles through rotary-swaging, a rarity in Mo-based materials. Our analysis reveals that the large ductility originates from substantial variations in the electronic density of states, a characteristic intrinsic to rare-earth elements. This characteristic can accelerate the generation of oxygen vacancies, facilitating the amorphization of the oxide-matrix interface. This process promotes vacancy absorption and modification of dislocation configurations. Furthermore, by inducing irregular shapes in the La2O3 nanoparticles through rotary-swaging, incoming dislocations interact with them, creating multiple dislocation sources near the interface. These dislocation sources act as potent initiators at even reduced temperatures, fostering diverse dislocation types and intricate networks, ultimately enhancing dislocation plasticity.

Dynamic Homogenization of Internal Strain in Multi-Principal Element Alloy via High-Concentration Doping of Oxygen with Large Mobility.

Internal strain and its distribution within the crystal lattice play crucial roles in modulating dislocation activities, thereby affecting mechanical properties of materials. Through the synergistic application of integrated differential phase contrast, in situ transmission electron microscopy characterizations, and computational simulations, a method is unveiled for homogenizing dislocation pinning in NiCoCr multi-principal element alloy (MPEA) through the introduction of a high concentration of oxygen atoms with high diffusion mobility. The doping of massive oxygen atoms creates a high density of strong local pinning points for dislocation motion. Notably, oxygen interstitials exhibit remarkable diffusion and mobility across different octahedral and tetrahedral sites within the distorted crystal lattice of NiCoCrO alloy, even at room temperature. The capability allows for the release of severe stress concentrations arising from dislocation entanglement and the establishment of new strong local pinning points at alternative locations in a uniform way, enabling the material with high strength and outstanding deformability. These findings suggest that interstitial atoms can exhibit significant mobility, even at ambient temperature, in complex MPEAs with spreading lattice distortion, opening new possibilities for dislocation engineering.

Direct Observation of Oxygen Atoms Taking Tetrahedral Interstitial Sites in Medium-Entropy Body-Centered-Cubic Solutions.

Interstitial solutes, such as carbon in steels, are effective solid-solution hardening agents. These alloying elements are believed to occupy the octahedral interstices in body-centered-cubic (bcc) metals. Using deep-sub-angstrom-resolution electron ptychography, here the first experimental evidence to directly observe individual oxygen atoms in a highly concentrated bcc solid solution-the (TiNbZr)86 O12 C1 N1 medium-entropy alloy (MEA)-is provided, whereby the interstitial sites in which the oxygen atoms are located are discerned. In addition to oxygen interstitials residing in octahedral sites, the first unambiguous evidence of a switch in preference to the unusual tetrahedral sites at high oxygen concentrations is shown. This shift away from octahedral occupancy is explained as resulting from the extra cost of strain energy when the requisite displacement of the host atoms is deterred in the presence of nearby octahedral interstitials.

Chemical inhomogeneity-induced profuse nanotwinning and phase transformation in AuCu nanowires.

Nanosized metals usually exhibit ultrahigh strength but suffer from low homogeneous plasticity. The origin of a strength-ductility trade-off has been well studied for pure metals, but not for random solid solution (RSS) alloys. How RSS alloys accommodate plasticity and whether they can achieve synergy between high strength and superplasticity has remained unresolved. Here, we show that face-centered cubic (FCC) RSS AuCu alloy nanowires (NWs) exhibit superplasticity of ~260% and ultrahigh strength of ~6 GPa, overcoming the trade-off between strength and ductility. These excellent properties originate from profuse hexagonal close-packed (HCP) phase generation (2H and 4H phases), recurrence of reversible FCC-HCP phase transition, and zigzag-like nanotwin generation, which has rarely been reported before. Such a mechanism stems from the inherent chemical inhomogeneity, which leads to widely distributed and overlapping energy barriers for the concurrent activation of multiple plasticity mechanisms. This naturally implies a similar deformation behavior for other highly concentrated solid-solution alloys with multiple principal elements, such as high/medium-entropy alloys. Our findings shed light on the effect of chemical inhomogeneity on the plastic deformation mechanism of solid-solution alloys.

Strain Effects of Vertical Separation and Horizontal Sliding in Commensurate Two-Dimensional Homojunctions.

Strain, as an economic yet controllable approach for structural modulation, frequently plays a vital role in the preparation and performance optimization of two-dimensional nanomaterials (TNMs). Here, utilizing first-principles simulations, the analysis of energetics shows that the biaxial stretching and compressing could facilitate the vertical separation and horizontal sliding in graphene (Gr/Gr), hexagonal boron nitride (h-BN/h-BN), and molybdenum disulfide (MoS2/MoS2) bilayers. The quantification of electron redistribution between layers confirmed that the shifts of interlayer charge density (ρinter-) and its relative values (Δρinter-) are responsible for the vertical separation and horizontal sliding facilitated by biaxial strain. More effortless horizontal sliding was enabled by a smoother potential energy surface because a smaller Δρinter- can be acquired under compression, whereas more effortless vertical separation followed a more vulnerable surface energy because a lower ρinter- occurs under tensile strain. The vertical and horizontal division of strain effect provides a novel idea for further understanding its pivotal roles in strain engineering of commensurate-contact TNMs, such as mechanical exfoliation and solid lubrication.