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Biofilm formation on medical devices can induce complications. Graphene oxide/silver nanoparticles (GO/AgNPs) coated nickel-titanium (NiTi) alloy has been successfully produced. Therefore, the aim of this study was to determine the anti-bacterial and anti-biofilm effects of a GO/AgNPs coated NiTi alloy prepared by Electrophoretic deposition (EPD). GO/AgNPs were coated on NiTi alloy using various coating times. The surface characteristics of the coated NiTi alloy substrates were investigated and its anti-biofilm and anti-bacterial effect on Streptococcus mutans biofilm were determined by measuring the biofilm mass and the number of viable cells using a crystal violet assay and colony counting assay, respectively. The results showed that although the surface roughness increased in a coating time-dependent manner, there was no positive correlation between the surface roughness and the total biofilm mass. However, increased GO/AgNPs deposition produced by the increased coating time significantly reduced the number of viable bacteria in the biofilm (p < 0.05). Therefore, the GO/AgNPs on NiTi alloy have an antibacterial effect on the S. mutans biofilm. However, the increased surface roughness does not influence total biofilm mass formation (p = 0.993). Modifying the NiTi alloy surface using GO/AgNPs can be a promising coating to reduce the consequences of biofilm formation. [ABSTRACT FROM AUTHOR]

The elastic properties, elastic anisotropy, and thermodynamic properties of the lately synthesized orthorhombic FeB4 at high pressures are investigated using first-principles density functional calculations. The calculated equilibrium parameters are in good agreement with the available experimental and theoretical data. The obtained normalized volume dependence of high pressure is consistent with the previous experimental data investigated using high-pressure synchrotron x-ray diffraction. The complete elastic tensors and crystal anisotropies of the FeB4 are also determined in the pressure range of 0-100 GPa. By the elastic stability criteria and vibrational frequencies, it is predicted that the orthorhombic FeB4 is stable up to 100 GPa. In addition, the calculated B/G ratio reveals that FeB4 possesses brittle nature in the range of pressure from 0 to 100 GPa. The calculated elastic anisotropic factors suggest that FeB4 is elastically anisotropic. By using quasi-harmonic Debye model, the compressibility, bulk modulus, the coefficient of thermal expansion, the heat capacity, and the Grüneisen parameter of FeB4 are successfully obtained in the present work. [ABSTRACT FROM AUTHOR]

Abstract The oxide layers of regular nanotubes structure were obtained on the surface of Ti–Zr alloys (Ti-6Al-4V-χZr (χ = 0, 20, 30, 40, 51)) by anodization. X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy(EDX) were used to characterize the morphology and composition of the nanotubes oxidized layers. The tribological property of the oxidized layers was evaluated using ball-on-disc wear tester. Neat microstructures can be obtained on all samples. With the addition of zirconium to the Ti-6Al-4V, the anodic oxidation is relatively intense, and the wear resistance of Ti-6Al-4V can be enhanced. Graphical abstract Unlabelled Image Highlights • Nanopores oxide layers were obtained by anodization of Ti-6Al-4V-χZr alloys. • The anodic coating can reduce the fiction coefficient and improve wear resistance. • The morphology of the oxidized layers is studied. [ABSTRACT FROM AUTHOR]

The graphene-AgVO 3 nanocomposites (GA30) were synthesized by facile one-step chemical-bath method. SEM and TEM images of the synthesized nanocomposites indicate that this method is possible to anchor the AgVO 3 nanoparticles onto the graphene surface. Galvanostatic charge-discharge (GCD) shows that specific capacitance, cycle stability, and rate capability of the supercapacitor device can be enhanced with AgVO 3 incorporation. The GA30 shows a high energy density of 10 Wh/kg at a power density of 25 W/kg as well as a high power density of 2045 W/kg at an energy density of 6 Wh/kg, which are much higher than those of graphene/activated carbon composites (GC30) and previous reported graphene-based composites. The improvement in specific capacitance, cycle stability, energy density and powder density of the graphene would be attributed to the special microstructure with high-rate transportation of both electrolyte ions and electrons due to the incorporation of AgVO 3 . [ABSTRACT FROM AUTHOR]

The microstructure and mechanical properties of (Zr-Ti) 1- χ Ni χ (χ =0, 1, 3, and 5 wt.%) alloys were studied. With the addition of nickel (Ni), the phase composition of alloys changes from α phase to α phase + hexagonal close packed (hcp) C14 Laves-phase. The thickness of lamellar α phase decreases with increasing Ni content. Optical microscopy and transmission electron microscopy results indicated that C14 Laves-phase is formed on the boundary. The Zr-Ti-3wt.%Ni alloys exhibits better ultimate compressive strength and compressive plasticity (1715 MPa and 9.70%) than that of Zr-Ti alloys (1598 MPa and 12.40%). The decrease of the average thickness of the lamellar α-phases (from 0.183 μm to 0.065 μm) leads to the improvement of the strength of the alloy. Additionally, the solid solution strengthening and the second phase strengthening are also important reasons for the improvement of the strength. [ABSTRACT FROM AUTHOR]

The ZnO/g-C 3 N 4 nanocomposites were synthesized by a single-step and scalable synthesis method through calcining the mixture of zinc acetate and urea. Two-dimensional shape, porous and carbon-doped microstructure were demonstrated by the SEM, TEM, N 2 adsorption and XPS. ZnO/g-C 3 N 4 nanocomposites were used as a photocatalyst for photodegradation of MB and MO under visible light irradiation. The photocatalytic performance of the porous sheet-like carbon-doped ZnO/g-C 3 N 4 nanocomposites was higher than those of commercial P25, ZnO and g-C 3 N 4 . [ABSTRACT FROM AUTHOR]

In this work, ZnO microspheres-reduced graphene oxide (rGO) nanocomposites were synthesized via a simple solution method and used for the photodegradation of methylene blue (MB) dye from water under UV light. The SEM and TEM observations demonstrate that the microsphere morphologies of the ZnO microspheres-rGO nanocomposite is composed of ZnO microspheres anchored on rGO sheets, confirming the formation of ZnO microspheres-rGO composites. Raman spectra and X-ray photoelectron spectroscopy reveal that both of the reduction of GO tight contact between ZnO and rGO are achieved during the high temperature calcination process. During the photocatalytic test, in comparison with ZnO microspheres and P25 TiO2, the ZnO microspheres-rGO nanocomposite shows improved photodegradation of MB dye, because the rGO sheets could reduce the charge recombination in electron-transfer processes. According to the scavenger experiments, the possible MB degradation mechanism is contributed mainly to the generation of active species induced by the photogenerated holes (h + ) and superoxide radicals ( O 2 − ). [ABSTRACT FROM AUTHOR]

Ni–W–diamond composite coatings were prepared by pulse current electrodeposition on carbon steel. It is found that the pulse current can affect the rate of diamond incorporation and the content of tungsten alloyed in the matrix. The effect of the duty cycle and frequency on the hardness of the coatings is associated with the amount of diamond particles and the tungsten contents in the Ni–W matrix. Moreover, the diamond content is the primary mechanism in improving the hardness of composite coatings. [ABSTRACT FROM AUTHOR]

Ni-diamond composite coatings with high concentration and uniform distribution of diamond particles were prepared by using sediment co-deposition (SCD) technique from Watts-type electrolyte without any additives. The surface and cross-section morphology was evaluated by optical microscope (OM) and scanning electron microscopy (SEM). It was demonstrated that the Ni-monolayer diamond composite coatings ~40 ± 5 µm was successfully prepared by the new developed setup for SCD technique. Using this new developed setup, high concentration and uniform distribution of diamond particles of Ni-monolayer diamond composite coatings were easily fabricated. The wear resistance and cutting performance of obtained composite coatings were also investigated. The results revealed that anti-wear and cutting performance is superior to those prepared via conventional co-electrodeposition (CED) technique and pure Ni coatings. In the SCD process, with the increasing diamond content, the wear resistance is approximately the same, and the cutting performance decreases. Therefore, not only the diamond particle content is responsible for the wear resistance and cutting performance, the distribution of diamond particles is also very important factor. Copyright © 2014 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Graphene oxide (GO)–ZnO nanorods composites were successfully synthesized by a facile room-temperature approach using the colloidal coagulation effect. The samples are characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, specific surface area, and UV–vis spectroscopy. The photodegradation of methylene blue (MB) has been investigated in the presence of composites. It is observed that the absorption capacity and photocatalytic effect could be enhanced by adding graphene oxide. [ABSTRACT FROM AUTHOR]

Phase stability of Ti3SiC2 was studied under high pressure and high temperature using X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. From the results obtained, the decomposition temperature of Ti3SiC2 decreases quickly against pressure, and the low temperature limits of phase segregation of the sample Ti3SiC2 lie between 1100°C and 1000°C, 1000°C and 900°C, 900°C and 800°C, under high pressures of 3, 4 and 5GPa, respectively. Ti3SiC2 decomposes to generate TiC, SiC, and TiSi x . On the basis of the experimental results, we suggest two decomposition models to explain the phase decomposition of Ti3SiC2 at high pressure and high temperature. [ABSTRACT FROM AUTHOR]

First-principles density functional calculations are employed to provide a fundamental understanding of the structural features, mechanical properties, deformation behaviours and its electronic origin for the new synthesized FeB4. The calculated elastic moduli suggest that FeB4 has a low compressibility, but results of ideal shear strength and theoretical hardness indicate that FeB4 is a hard material, not a superhard material. We find that the collapse of the unique corrugated B6 units ring in FeB4 under deformation is responsible for the failure under tensile and shear deformation based on the calculated charge density distribution and bonding evolution. (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [ABSTRACT FROM AUTHOR]

Highlights: [•] WC-type WN should be metastable which is different from the experimental result. [•] The predicted NiAs-type WN is an ultra-incompressible and hard material. [•] WC-type WN possesses ductility nature in the pressure range of 0–80GPa. [•] NiAs-type WN has brittle nature in the pressure range of 0–80GPa. [•] WN phases are elastically highly anisotropic and dependent on propagation direction. [ABSTRACT FROM AUTHOR]

The Vickers hardness of polycrystalline γ-boron (γ-B) was measured using a diamond indentation method. The elastic properties of polycrystalline γ-B were determined using an ultrasonic measurement method. Under a loading force of up to 20N our test gave an average Vickers hardness in the asymptotic hardness region around 30.3GPa. We also measured the hardness and elastic properties of polycrystalline β-B and cubic boron nitride–Ti3SiC2 (PcBN) for comparison. The hardness and elastic properties of polycrystalline γ-B were found to be very close to those of PcBN. [Copyright &y& Elsevier]

Abstract: We report on the in situ electrical resistance measurements of Ti2AlC under high pressure up to 6 GPa using four-probe method in a cubic large volume press. The resistance of Ti2AlC changes smoothly with pressure without sharp anomalies, which reveals no phase transformations. The resistivity decreases with increasing pressure. At pressures above 3.5 GPa, the resistivity decreases slowly with a pressure dependence of about . In addition, the resistivity was also measured at the process of decompression. The resistivity changes slowly with a pressure dependence of about at pressures above 2.5 GPa. These results are associated with the resistivity change with temperature and could confirm that the transition metal plays the dominant role in electrical transport. [Copyright &y& Elsevier]

A high-performance K-NH 4 V 4 O 10 (K-NVO) cathode with K+ doping was synthesized successfully through one-step hydrothermal method, which exhibits lower barriers for Zn2+ diffusion and superior stability, leading to excellent electrochemical performance. [Display omitted] Aqueous zinc-ion batteries (AZIBs), defined by low expenses, superior safety, and plentiful reserves, demonstrate tremendous development potential in energy storage systems at the grid scale. Whereas the cathode instability and the limited diffusion of Zn2+ have impeded the development of AZIBs. Herein, a high-performance K-NH 4 V 4 O 10 (K-NVO) cathode with K+ doping synthesized successfully through one-step hydrothermal approach. Experiments and density functional theory (DFT) calculations indicate that K-NVO has Zn2+ diffusion pathways with lower barriers for smoother transport, and lower formation energy. The combination of the rapid Zn2+ diffusion and the stable structure results in outstanding electrochemical performance of K-NVO as demonstrated in tests. K-NVO cathode achieves a specific capacity of 406 mAh g−1 at 0.2 A g−1, maintains satisfactory cyclic stability with 81.6 % capacity retention after 1000 cycles at 5 A g−1, and possesses a high energy density of 350.9 Wh kg−1. Furthermore, confirmation of the zinc storage mechanism in K-NVO was carried out through Ex situ tests, such as XRD and XPS. This research contributes a unique perspective to the formulation of high-performance cathode materials for AZIBs. [ABSTRACT FROM AUTHOR]

Constructing artificial solid electrolyte interface on the Zn anode surface is recognized as an appealing method to inhibit zinc dendrites and side reactions, whereas the current techniques are complex and time‐consuming. Here, a robust and zincophilic zinc tungstate (ZnWO4) layer has been in situ constructed on the Zn anode surface (denoted as ZWO@Zn) by an ultrafast chemical solution reaction. Comprehensive characterizations and theoretical calculations demonstrate that the ZWO layer can effectively modulate the interfacial electric field distribution and promote the Zn2+ uniform diffusion, thus facilitating the uniform Zn2+ nucleation and suppressing zinc dendrites. Besides, ZWO layer can prevent direct contact between the Zn/water and increase the hydrogen evolution reaction overpotential to eliminate side reactions. Consequently, the in situ constructed ZWO layer facilitates remarkable reversibility in the ZWO@Zn||Ti battery, achieving an impressive Coulombic efficiency of 99.36 % under 1.0 mA cm−2, unprecedented cycling lifespan exceeding 1800 h under 1.0 mA cm−2 in ZWO@Zn||ZWO@Zn battery, and a steady and reliable operation of the overall ZWO@Zn||VS2 battery. The work provides a simple, low cost, and ultrafast pathway to crafting protective layers for driving advancements in aqueous zinc‐metal batteries. [ABSTRACT FROM AUTHOR]

The presence of L1 2 -Al 3 Zr, can drastically improve the strength of Al alloys, however, the L1 2 -Al 3 Zr is a metastable structure and prone to have phase transformation at the Al/Al 3 Zr (α/β′) interface. Therefore, it is very important to prevent the phase transformation and stabilize the metastable structure. In this work, the first-principles calculations method based on density functional theory was used to explore the intrinsic mechanism of adding solute atoms to effectively control the phase transition proposed in the experimental research. Based on the determination of the optimal doping sites of atoms, the calculation of the diffusion energy barrier proves that the introduction of alloying elements does hinder the diffusion of atoms, thus effectively suppressing the phase transition process at the interface. From the perspective of Griffith work of fracture (G), the effects of alloying element and vacancy on the interfacial bonding strength were considered. There is the best strength effect while the alloying atom replaces the β′-Al site at the interface with V Al or without V Al , and among the four elements studied, the alloying effect of Nb is the best, and Cu is relatively poor. In addition, the calculation results of the Griffith work of fracture were explained by the electronic local function. The introduction of alloying element makes the change of the degree of electron localization of Al atoms nearby is an important reason for the interfacial bonding strength. The obtained results in the present work instructive for the interfacial strengthening mechanisms and it may serve as a design tool for Al–Zr alloys with desired properties. • The occupation tendency of alloying elements (Nb, Ti, Cu and Sc) at Al/Al 3 Zr interface was investigated. • The vacancy diffusion energy barriers of Al and Zr atoms near the Al/Al 3 Zr interface were calculated. • The synergistic effect of alloying elements and vacancy on the interfacial bonding strength was comprehensively considered. • The calculated results of Griffith work of fracture are explained by the electronic local function. [ABSTRACT FROM AUTHOR]

Conversion of N 2 to NH 3 through electrochemical technology is one of the most attractive and promising alternatives to the traditional Haber-Bosch method. However, exploring the promising electrocatalysts with high stability, activity and selectivity for nitrogen reduction reaction (NRR) is still an important and long-standing challenge to accelerate the green production of NH 3. Herein, through the first-principles high-throughput screening, we systematically investigated the potentiality of single transition metal (TM) anchored on defective C 3 N monolayer as TM-V CC candidates for N 2 fixation. We carried out a comprehensive screening and systematical evaluation for stability, catalytic activity and selectivity toward NRR on TM-V CC candidates. Our results reveal that, among 26 candidates, Mn-V CC can significantly suppress HER and exhibit the outstanding NRR activity, with the most favorable limiting potential of −0.75 V through the distal pathway, which is better than the currently stepped catalyst Ru (0001). More impressively, such a satisfactory NH 3 conversion is primarily ascribed to the strong back-donation interactions between d-electrons of Mn atom and the anti-orbitals of N 2 molecule, as well as efficient charge transfer of electrochemical process. Our findings not only broaden the development prospect of SACs for N 2 reduction but also pave a way for rational design and rapid screening of highly active C 3 N-based catalysts for NRR. [Display omitted] • We reasonably designed a series of TM-V CC as candidates for NRR catalysts. • We built a full profile of stability, activity and selectivity for NRR on TM-V CC. • Mn-V CC shows an outstanding NRR activity, with a limiting potential of −0.75 V. [ABSTRACT FROM AUTHOR]

Aqueous zinc-ion batteries (ZIBs) hold significant promise in the future energy storage market. However, the uncontrolled growth of zinc dendrites and the occurrence of side reactions severely constrain the practical deployment of ZIBs. To address these challenges, this study suggests incorporating H3BO3 (HBO) as an electrolyte additive into the ZnSO4 electrolyte, with the aim of inducing preferential growth of the (002) plane. HBO molecules selectively adsorb onto the (100) and (101) planes of zinc, promoting the deposition of Zn2+ ions into the (002) plane and resulting in the formation of a uniformly deposited layer while concurrently inhibiting side reactions. The results demonstrate that ZnǁZn symmetric batteries, with the HBO additive, exhibit stable cycling at high current density, achieving a cycling life of 1100 h at 10 and 10 mAh cm−2 as well as 250 h at 50% depth of discharge. Furthermore, the ZnǁVO2 coin cell demonstrates stable cycling for 1700 cycles at 1 A g−1 and 7000 cycles at 5 A g−1. This study presents a promising case for the commercialization of advanced ZIBs. [ABSTRACT FROM AUTHOR]

[Display omitted] Given their plentiful reserves, impressive safety features, and economical pricing, aqueous zinc − ion batteries (ZIBs) have positioned themselves as strong competitors to lithium − ion batteries. Yet, the scarcity of available cathode materials poses a challenge to their continued development. In this study, a V 2 O 5 /V 6 O 13 heterostructure has been synthesized using a one − pot hydrothermal approach and employed as the cathode material for ZIBs. As evidenced by both experimental and theoretical findings, V 2 O 5 /V 6 O 13 heterostructure delivers a rapid electrons and ions diffusion kinetics promoted by the stable interface and strong electronic coupling with significant charge transfer between V 2 O 5 and V 6 O 13 , as well as a stable interface achieved by adjusting V − O bond length. Consequently, the optimized V 2 O 5 /V 6 O 13 heterostructure cathode of ZIBs demonstrates exceptional capacity (338 mAh g−1 at 0.1 A g−1), remarkable cycling stability (92.96 % retained after 1400 cycles at 1 A g−1). Through comprehensive theoretical calculations and ex situ characterization, the kinetic analysis and storage mechanism of Zn2+ are thoroughly investigated, providing a solid theoretical foundation for the advancement of novel V − based cathode materials aimed at enhancing the performance of ZIBs. [ABSTRACT FROM AUTHOR]

Aqueous zinc-ion battery (ZIBs) has garnered considerable attention for its economic, safe, and high-energy-density characteristics. However, impediments, such as undesirable side reactions and uneven dendrites, have restrained its progress. To overcome these challenges, diverse strategies have been proposed, with electrolyte modification emerging as a preferred approach due to its simplicity and practicality. Here, we introduced ethylenediamine (EDA) as an additive into ZnSO4 solution. Through a combination of theoretical calculations and experimental validation, we have demonstrated that EDA plays a pivotal role in reducing the free active H2O by modifying the solvation structure of Zn2+, thereby enhancing the stability of the zinc anode. Upon the incorporation of EDA into the ZnSO4 electrolyte, the symmetrical battery assembled showcased remarkable cycling stability, surpassing 1500 h at 1 mA cm−2 and 1 mAh cm−2. Notably, the coulombic efficiency and durability of Zn/Ti asymmetric batteries under identical conditions were significantly improved. Furthermore, the positive impact of EDA extended to Zn/NH4V4O10 full batteries assembled using the modified electrolyte, providing robust evidence of the practical efficacy of EDA additive. This study not only highlights the transformative potential of EDA in enhancing the stability and performance of ZIBs but also reinforces its practicality for advanced energy storage applications. [ABSTRACT FROM AUTHOR]

Water electrolysis is considered as the most favorable method to generate hydrogen because of its environmentally friendly approach. As an upgradation of this process, the introduction of urea gives improved energy conversion efficiency and can also be used for the treatment of urea-rich wastewater. Inspired by the above, a bifunctional electrocatalyst, namely NiCuP@NiCu supported on graphitic carbon, is prepared for the first time via high-temperature pyrolysis and in-situ phosphidization process. The carbon support endorses better electron transference, and the presence of mixed active metal redox couples (Mx+/My+, M = Ni&Cu) and their M-O/O–C bonds formation with urea molecule collectively leads to substantial UOR activity. Under alkaline conditions with 0.33 M urea in 1.0 M KOH, the NiCuP@NiCu/C drives 10 mA cm−2 current density with a minimum potential of 1.242 V and overpotential of 98 mV for urea oxidation reaction (UOR) and hydrogen evolution reaction (HER), respectively. What is significant is that NiCuP@NiCu/C is explored as a bifunctional electrocatalyst to construct two electrode electrolyzer, which only requires the minimum potential of 1.313 V to drive 10 mA cm−2 current density. Furthermore, the NiCuP@NiCu/C equipped electrolyzer is used under human urine sample and achieved the maximum H 2 production of 0.387 mmol. From the aforementioned outcomes, this works delivers a facile method for exploring an efficient bifunctional electrocatalyst for urea electrolysis and providing a new path to real-time fuel approach enabled H 2 production. • Baby diapers inspired NiCuP@NiCu/C is developed with two-step strategy. • Bifunctional activity favours to urea oxidation and hydrogen evolution reactions. • Metal redox couple involves to produces hydrogen from urea and human urine. [ABSTRACT FROM AUTHOR]

Developing efficient, economic, and environment-friendly electrocatalysts to meet the industrialized hydrogen evolution reaction (HER) needs is highly desired for dealing with the energy crisis. Under the known premise, how to reasonably control the doping amount of copper greatly influences the structure and is one of the key factors affecting the performance of the catalyst. Herein, a series of Ni–Cu–C electrocatalysts are successfully synthesized through a simple electrodeposition method. The unique dendritic morphology can be obtained by adjusting the different glucose concentrations. DFT simulation reveals that the proper proportion of copper can significantly modulate the H adsorption-free energy Δ G H ∗ It can boost the intrinsic activity of Ni–Cu–C catalysts. NCC-3 delivers an overpotential of 87 mV and 165 mV in alkaline media at the current density of 10 mA cm−2 and 100 mA cm−2, respectively and presents outstanding long-term stability for 50 h. Such excellent HER activity stems from a large ECSA area and better electron-transfer ability. The study presents a feasible way to control metal alloy catalysts' composition in the electrodeposition process. • Ni–Cu–C catalyst with lower overpotential (η 10mA cm −2 = 87 mV) and long-time stability (50 h) was synthesized successfully. • The doping ratio of the Ni–Cu can be controlled by the concentration of glucose in the electrodeposition process. • The Ni–Cu–C catalyst has a unique dendritic morphology with large ECSA area of 210 cm2. • DFT simulation verified that the reasonable doping of copper can moderated H adsorption free energy. [ABSTRACT FROM AUTHOR]

The long‐term reversible plating/stripping of Zn metal anode is a critical aspect within aqueous zinc‐ion batteries (ZIBs). However, it is limited by uncontrolled electrodeposition and side reactions occurring at the anode/electrolyte interface. Guided by the metal‐coordination chemistry, a novel additive, sodium diphenylamine sulfonate (DASS), is added into ZnSO4 electrolyte to guide stably invertible zinc deposition. Theoretical calculations and experimental results reveal that the DASS can adsorbed on the Zn anode surface due to the strong double coordination effect between N, S sites and Zn (Zn─N, Zn─S), and this adsorbed DASS layer can not only prevent the intimate contact between H2O and anode to inhibit interfacial side reactions, but also guide the 3D Zn2+ion diffusion and uniform electrodeposition to inhibit zinc dendrites. Consequently, the DASS additive enables an ultra‐long stable cycling up to 2400 h at 1 mA cm−2 (1 mAh cm−2), even at an ultra‐high current density of 20 mA cm−2, a stable cycling of 250 h is demonstrated, highlighting the reliable coordination effect at the anode/electrolyte interface. This study offers a new perspective on the interfacial double‐coordination effect for achieving highly reversible Zn metal anodes in aqueous rechargeable zinc‐ion batteries. [ABSTRACT FROM AUTHOR]

So far, a large variety of polymer molecule architectures have been explored in the electrolyte field. Polymer electrolytes have gathered research efforts as an interesting alternative to conventional liquid electrolytes due to their advantages of low probability of leakage and low volatility of liquid solvent, lightweight, flexibility, inertness, high durability, and thermal stability. In this work, a polymer electrolyte developed from a polyurethane/polyacrylonitrile (PU/PAN) electrospinning fiber membrane was added with different zinc (Zn) salts, namely, Zn(CH3CO2)2, ZnSO4, and Zn(OTf)2. The samples with the Zn salt presented many different properties; especially, the high Zn(OTf)2 sample showed gradually bundle morphology in its structure. Characterization revealed improved properties in contact angle, water uptake, and thermal resistance. Namely, the 15 wt% Zn(OTf)2) sample exhibited an outstandingly high ionic conductivity of 3.671 mS cm−1, which is 10 times higher than that of the neat PU/PAN membrane. [ABSTRACT FROM AUTHOR]

A nanocomposite consisting of platinum particles, polyaniline and Ti3C2 MXene (Pt/PANI/MXene) was used to modify a screen-printed carbon electrode (SPCE) to obtain sensors for hydrogen peroxide and lactate. This nanocomposite was characterized by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and X-ray powder diffraction (XRD) to determine the physical morphologies and the nanocomposite elements. The modified electrode exhibited the improved current response towards hydrogen peroxide (H2O2) compared with an unmodified electrode and provided a low detection limit of 1.0 μM. When lactate oxidase was immobilized on the modified electrode, the electrode responded to lactate via the H2O2 generated in the enzymatic reaction. The lactate assay was performed by amperometry at a constant potential of +0.3 V (vs. Ag/AgCl). The linear range was found to be from 0.005 to 5.0 mM with a detection limit of 5.0 μM for lactate. Ultimately, this biosensor was used for the determination of lactate in milk samples with high stability and reliability. [ABSTRACT FROM AUTHOR]

The low cost and intrinsic safety of rechargeable aqueous zinc‐ion batteries (ZIBs) contribute to their significant potential in grid‐level energy storage systems. However, the limited cathode options still hinder the development of ZIBs, which always delivers poor rate capacities and cycling stability. Herein, Monoclinic phase H3.78V6O13 microspheres with a stable internal framework and intrinsic metallic properties as a high‐performance cathode for ZIBs are proposed and utilized. The reversible Zn2+insertion/de‐insertion mechanism in H3.78V6O13through ex situ X‐ray diffraction, X‐ray absorption near‐edge structure, and in situ Raman involves the enlargement/shrink of interplanar distance, the decrease/increase of the V valance, and the open/recombine of V─O/V─V bonds. Further, experiments and theoretical calculations elucidate the superior electrochemical performance and extraordinary reaction kinetics in H3.78V6O13. The as‐prepared H3.78V6O13 cathode delivers high specific capacity of 406 mAh g–1 at 0.1 A g–1, excellent structure stability with 100% manifested after 120 cycles at 0.5 A g–1, 72.9% retained after 15 000 cycles at 10 A g–1. This research offers distinctive perspectives on the development of high‐performance cathode materials for ZIBs and enhances the understanding of the electrochemical reaction mechanisms of vanadium oxides. [ABSTRACT FROM AUTHOR]

So far, a large variety of polymer molecule architectures have been explored in the electrolyte field. Polymer electrolytes have gathered research efforts as an interesting alternative to conventional liquid electrolytes due to their advantages of low probability of leakage and low volatility of liquid solvent, lightweight, flexibility, inertness, high durability, and thermal stability. In this work, a polymer electrolyte developed from a polyurethane/polyacrylonitrile (PU/PAN) electrospinning fiber membrane was added with different zinc (Zn) salts, namely, Zn(CH3CO2)2, ZnSO4, and Zn(OTf)2. The samples with the Zn salt presented many different properties; especially, the high Zn(OTf)2 sample showed gradually bundle morphology in its structure. Characterization revealed improved properties in contact angle, water uptake, and thermal resistance. Namely, the 15 wt% Zn(OTf)2) sample exhibited an outstandingly high ionic conductivity of 3.671 mS cm−1, which is 10 times higher than that of the neat PU/PAN membrane. [ABSTRACT FROM AUTHOR]

A new SiCx/TiCx electrode material has been synthesized by ball‐milling of Ti3SiC2 MAX phase. To demonstrate the possible applications for lithium‐ion batteries, the electrochemical properties of the SiCx/TiCx nanocomposite was studied. The results indicate that this new material has a higher specific capacity (170 mAh/g) than those of pure SiC (93 mAh/g), TiC (75 mAh/g), and the mixture of SiC‐TiC (122 mAh/g) at current density of 100 mA/g for 300 cycles. Furthermore, the SiCx/TiCx nanocomposite has a specific capacity of 110 mAh/g, better than those of artificial graphite (labeled: SAG−R, 26 mAh/g) and mesocarbon microbeads (labeled: MCMB, 21 mAh/g), at current density of 1 A/g for 1000 cycles. The enhancement mechanism of the SiCx/TiCx nanostructure has been discussed by the DFT calculation. Further development of this anode material may enable practical applications for long cycling and fast charge‐discharge anode in rechargeable batteries. [ABSTRACT FROM AUTHOR]

Graphical abstract Abstract The detection of water soluble vitamins using electrochemical method is widely established in pharmaceutical quality control laboratories, and especially the recent advances in hybrid heterostrucure nanomaterials has devoted to enhance the significant analytical parameters like sensitivity, selectivity and fast response time. Herein, we report the synthesis of a hybrid heterostructure comprising SnO 2 nanoparticles supported mesoporous TiO 2 , and the obtained nanocomposite were fabricated over glassy carbon electrode (GCE) for the electrochemical oxidation of vitamin B 6 in pharmaceutical tablets. The designed SnO 2 -TiO 2 /GC modified electrode exhibits well-defined oxidation peak with lowering over-potential and larger signal response compared to the pristine counterparts, and it is mainly due to the formation of abundant active surface layer offered by SnO 2 cocatalyst, and thus significantly enhances the electrochemical surface area. Differential pulse voltammetry (DPV) measurements revealed a sharp increase in the anodic peak current upon addition of increasing concentration of vitamin B 6. The analytical performance of the modified electrode displayed a wide linear range (0.1–31.4 µM), high selectivity, and excellent sensitivity (759.73 µA mM−1 cm−2) with low detection limit (35 nM). Thus, the resultant mesoporous hybrid nanocatalyst provides an efficient electrochemical platform for determination of various potential analytes. [ABSTRACT FROM AUTHOR]

Abstract Even small amounts of oxygen can profoundly affect the mechanical behavior of α-Zr, thereby controlling the oxygen concentration of Zr-O system plays a crucial role in its industrial application. In this work, we first conclude the oxygen solubility of α-Zr lying in the range of 33–38 at.%. Then, the mechanical and dynamical stability for all Zr-O compounds are confirmed by the analysis of elastic modulus and phonon dispersion. Furthermore, the stress responses of Zr-O system under the tensile and shear loadings have been systematically investigated by using first-principles calculations. The results reveal that ideal-strength depends on the O concentration strongly. Oxygen addition significantly enhances the ideal-strength compared with pure α-Zr, which provides direct evidence that α-Zr can notably harden by oxygen. Specifically, the alloy with 33 at.% oxygen contents exhibits the highest tension strength whereas 38 at.% oxygen content confers the alloy relatively excellent shear strength. Finally, the stress response and bonding nature of Zr-O system under loading are examined by the electronic structures. Graphical abstract Image 1 Highlights • The tension and shear strength of Zr-O system were systematically investigated. • Oxygen additions to α-Zr lattice produced a significant strengthening effect. • The 33 at.% oxygen content exhibits the highest tension strength. • The 38 at.% oxygen content possesses relatively excellent shear strength. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • ZnO@G was synthesized using a facile room-temperature method through colloidal coagulation effect. • ZnO@G nanocomposite modified electrode significantly improved the electrochemical sensitivity for Cd2+ and Pb2+ detection in the presence of Bi3+ using anodic stripping voltammetry. • This system was successfully applied for the simultaneous determination of Cd2+ and Pb2+ in real wastewater samples. Abstract Zinc Oxide (ZnO) nanorods were synthesized by using zinc acetate as a precursor via thermal decomposition method and then used to prepare ZnO@G nanocomposite by facile room-temperature approach using a colloidal coagulation effect. The as prepared ZnO@G nanocomposite was applied to modify the working electrode surface in an electrochemical sensor of Cd2+ and Pb2+for the first time. The morphologies of ZnO and ZnO@G nanocomposite were characterized by transmission electron microscopy, that exhibits the nanorod shape with an average diameter of 89 ± 18 nm, uniformly dispersed and intercalated between each G layer. Furthermore, the important factors affecting on the sensor sensitivity, including ZnO@G ratio, ZnO@G concentration, Bi3+ concentration and electrochemical parameters were systematically investigated using square-wave anodic stripping voltammetry. Under the optimal conditions, a linear range was found to be 10–200 μg L−1 and the detection limits were 0.6 and 0.8 μg L-1 for Cd2+ and Pb2+, respectively. Eventually, it was successfully used for the simultaneous detection of Cd2+ and Pb2+ in real wastewater samples and the results corresponded well with a standard inductively coupled plasma-optical emission spectroscopy. [ABSTRACT FROM AUTHOR]

We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest λ (0.56-0.61) value among them, leading to its high superconducting critical temperature Tc (9.4 K-11.5 K), which is comparable with the 4.5 K to 13 K value of black phosphorus phase I (orthorhombic, Cmca). This is the first system in the boron phosphides which shows superconductivity from the present theoretical calculations. Our results show that pressure-induced zigzag phosphorus chain in BP exhibit higher superconducting temperature TC, opening a new route to search and design new superconductor materials with zigzag phosphorus chains. [ABSTRACT FROM AUTHOR]

Nanostructured zinc oxide (ZnO) thin films were synthesized via an electrodeposition and subsequent heat treatment method. Using the annealing temperatures ranging from 300 °C to 600 °C, the films develop a variation of microstructures of distinct properties and characteristics. Photocatalytic activities of the ZnO films were studied from photodegradation of methylene blue dye under UV light. Overall, the ZnO films show good photodegradation efficiency and photostabilization. The ZnO film fabricated at 500 °C particularly exhibits relatively high surface area and the strongest photocatalytic activity, which is fairly stable after successive reaction cycles. [ABSTRACT FROM AUTHOR]

Polymeric carbon nitrides (CN) as star semiconductive materials have attracted increasing attention owing to its numerous superior features, such as facile synthesis, non-toxicity, earth-abundant, high physicochemical stability, and all of these endow its great potentials from photocatalysis to environmental remediation, sensing, biomedicine, and other emerging fields. The facile synthesis and polymeric characteristic of CN allow easy tailoring of their framework from elements, the structure of monomers, and tectonic units to control their properties and then to obtain superior performance in various applications. Although there have been reviews summarizing design and modification strategies of CN-based materials, most of them have focused only on surface engineering and nanostructure construction, lacking analysis from the point of view of the framework structure. This review systematically summarized the inspiring breakthroughs on rational design and fabrication of the CN framework from elements to monomers, and then to tectonic units via various strategies including elemental doping, defects engineering, tuning the crystalline degree, coordination engineering and molecular doping. Importantly, we summarized general rules between CN framework structure and their performance in various applications to better understand the current state-of-the-art status and plans for future research directions. [ABSTRACT FROM AUTHOR]

Fast and continuous ion insertion is blocked in the common electrodes operating with widely accepted single‐ion storage mechanism, primarily due to Coulomb repulsion between the same ions. It results in an irreconcilable conflict between capacity and rate performance. Herein, we designed a porous organic framework with novel multiple‐ion co‐storage modes, including PF6−/Li+, OTF−/Mg2+, and OTF−/Zn2+ co‐storage. The Coulomb interactions between cationic and anionic carriers in the framework can significantly promote electrode kinetics, by rejuvenating fast ion carrier migration toward framework interior. Consequently, the framework via PF6−/Li+ co‐storage mode shows a high energy density of 878 Wh kg−1 cycled more than 20 000 cycles, with an excellent power density of 28 kW kg−1 that is already comparable to commercial supercapacitors. The both greatly improved energy and power densities via the co‐storage mode may pave a way for exploring new electrodes that are not available from common single‐ion electrodes. [ABSTRACT FROM AUTHOR]

Two‐dimensional (2D) transition metal dichalcogenides (TMDs), a rising star in the post‐graphene era, are fundamentally and technologically intriguing for photocatalysis. Their extraordinary electronic, optical, and chemical properties endow them as promising materials for effectively harvesting light and catalyzing the redox reaction in photocatalysis. Here, we present a tutorial‐style review of the field of 2D TMDs for photocatalysis to educate researchers (especially the new‐comers), which begins with a brief introduction of the fundamentals of 2D TMDs and photocatalysis along with the synthesis of this type of material, then look deeply into the merits of 2D TMDs as co‐catalysts and active photocatalysts, followed by an overview of the challenges and corresponding strategies of 2D TMDs for photocatalysis, and finally look ahead this topic. [ABSTRACT FROM AUTHOR]

Fast and continuous ion insertion is blocked in the common electrodes operating with widely accepted single‐ion storage mechanism, primarily due to Coulomb repulsion between the same ions. It results in an irreconcilable conflict between capacity and rate performance. Herein, we designed a porous organic framework with novel multiple‐ion co‐storage modes, including PF6−/Li+, OTF−/Mg2+, and OTF−/Zn2+ co‐storage. The Coulomb interactions between cationic and anionic carriers in the framework can significantly promote electrode kinetics, by rejuvenating fast ion carrier migration toward framework interior. Consequently, the framework via PF6−/Li+ co‐storage mode shows a high energy density of 878 Wh kg−1 cycled more than 20 000 cycles, with an excellent power density of 28 kW kg−1 that is already comparable to commercial supercapacitors. The both greatly improved energy and power densities via the co‐storage mode may pave a way for exploring new electrodes that are not available from common single‐ion electrodes. [ABSTRACT FROM AUTHOR]

Two‐dimensional (2D) transition metal dichalcogenides (TMDs), a rising star in the post‐graphene era, are fundamentally and technologically intriguing for photocatalysis. Their extraordinary electronic, optical, and chemical properties endow them as promising materials for effectively harvesting light and catalyzing the redox reaction in photocatalysis. Here, we present a tutorial‐style review of the field of 2D TMDs for photocatalysis to educate researchers (especially the new‐comers), which begins with a brief introduction of the fundamentals of 2D TMDs and photocatalysis along with the synthesis of this type of material, then look deeply into the merits of 2D TMDs as co‐catalysts and active photocatalysts, followed by an overview of the challenges and corresponding strategies of 2D TMDs for photocatalysis, and finally look ahead this topic. [ABSTRACT FROM AUTHOR]

Titanium dioxide (TiO 2 ) has been widely investigated as a photocatalyst material because of its stability and hypotoxicity. However, the photocatalytic activity of TiO 2 is suppressed by the large band gap and the high recombination rate of the charge carrier, which leads to confined application. Moreover, how to improve photocatalytic H 2 production without any co-catalyst remains a big challenge. Here, we report a conceptual strategy in a core–shell nanostructure of simultaneously reducing the band gap and the charge carrier recombination rate by introducing a carbon-doped porous TiO 2 layer onto a metallic TiC nanostructure using a facile in situ thermal growth method. TiC@C-TiO 2 core–shell nanostructure materials have higher photocatalytic activity in methanol aqueous solution than those of pure P25 and carbon-doped TiO 2 , which results from enhanced visible light absorption, drastic charge transfer, and the large surface area. Notably, the novel core–shell nanostructures still exhibit excellent photocatalytic H 2 production without Pt co-catalyst. The results demonstrate that TiC is an ideal support for TiO 2 photocatalysts, and this novel core–shell nanostructure can significantly shift the position of the band edge of the obtained material. This study presents a design principle for photocatalytic materials as highly efficient visible light photocatalysts. [ABSTRACT FROM AUTHOR]

Ni-W/diamond composite coatings were prepared by electrodeposition from a Ni-W plating bath with diamond particles suspended into the bath. The effect of the plating parameters on microstructure and mechanical properties was investigated. The deposits reported a maximum hardness of 1207 ± 32 Hv . The film hardness is depended on the concentration of diamond particles in the plating bath and also on the size of the co-deposited diamond particles. The sample with diamond concentration of 10 g/L in the bath and co-deposited at current density of 0.15 A/cm 2 reported the optimized wear resistance and diamond content in the deposit. In this paper the effect of the incorporation of diamond particles into the Ni-W matrix has been discussed in terms of the aforesaid operating conditions and particle size. [ABSTRACT FROM AUTHOR]

Hydrogen technology is widely considered a novel clean energy source, and electrolysis is an effective method for hydrogen evolution. Therefore, efficient hydrogen evolution reaction (HER) catalysts are urgently needed to replace precious metal catalysts and meet ecological and environmental protection standards. Herein, Ni–Mn–P electrocatalysts are synthesized using facile electrodeposition technology. The influence of the Mn addition on the catalytic behavior is studied by the comprehensive analysis of catalytic performance and morphology of the catalysts. Among them, the Ni–Mn–P0.01 catalyst exhibits small coral-like structures, greatly improving the adsorption and desorption of hydrogen ions and reducing the overpotential hydrogen evolution. Consequently, overpotential at 10 mA cm−2 electric current density is 113 mV, and the value of the Tafel slope achieves 74 mV/dec. Furthermore, the Ni–Mn–P catalyst shows long-time (20 h) stability at current densities of 10 and 60 mA/cm2. The results confirm that the synergistic effect of Ni, Mn, and P accelerates the electrochemical reaction. Meanwhile, the addition of manganese element can change the micromorphology of the catalyst, thereby exposing more active sites to participate in the reaction, enhancing water ionization, improving the catalytic performance. This study opens a new way toward improving the activity of the catalyst by adjusting Mn concentration during the electrodeposition process. [Display omitted] • Ni–Mn–P electrocatalysts are synthesized by facile electrodeposition technology. • 3D spherical microstructure Ni–Mn–P catalyst can be formed. • 3D spherical microstructure improves the adsorption and desorption of hydrogen ions. • Ni–Mn–P catalyst improves the hydrogen evolution reaction and longtime stability. [ABSTRACT FROM AUTHOR]

The recent development of separators with high flexibility, high electrolyte uptake, and ionic conductivity for batteries have gained considerable attention. However, studies on composite separators with the aforementioned properties for aqueous electrolytes in Zn-ion batteries are limited. In this research, a polyacrylonitrile (PAN)/bio-based polyurethane (PU)/Ti3C2Tx MXene composite membrane was fabricated using an electrospinning technique. Ti3C2 MXene was embedded in fibers and formed a spindle-like structure. With Ti3C2Tx MXene, the electrolyte uptake and ionic conductivity reached the superior values of 2214% and 3.35 × 10−3 S cm−1, respectively. The composite membrane presented an excellent charge–discharge stability when assembled in a Zn//Zn symmetrical battery. Moreover, the developed separator exhibited a high flexibility and no dimensional and structural changes after heat treatment, which resulted in the high-performance separator for the Zn-ion battery. Overall, the PAN/bio-based PU/Ti3C2Tx MXene composite membrane can be potentially used as a high-performance separator for Zn-ion batteries. [ABSTRACT FROM AUTHOR]

Abstract: The method of differential thermal analysis is applied to the study of phase segregation of Ti2AlC at high hydrostatic pressure up to 5GPa. It is very useful for detecting the phase decomposition temperature and the thermal stability of materials under high pressure. The phase decomposition temperature of Ti2AlC detected was 890±10°C at 5GPa and 1030±10°C at 4GPa. The presented in situ high-pressure differential thermal analysis (HPDTA) result is in good agreement with our previous XRD results. [Copyright &y& Elsevier]

Abstract: The high pressure and high temperature (HPHT) behavior and phase stability of titanium-aluminium carbide (Ti2AlC) were investigated using X-ray diffraction (XRD), differential scanning calorimetry (DSC), scanning electron micrograph (SEM), and energy-dispersive X-ray analysis (EDXA). The results show that the decomposition temperature of Ti2AlC decreases against pressure. At pressures of 3, 4 and 5GPa, the low temperature limits of phase segregation of the sample Ti2AlC lie between 1300 and 1200°C, 1100 and 1000°C, 900 and 800°C, respectively. The decomposition products are identified to be titanium carbide and titanium aluminium. [Copyright &y& Elsevier]

Omega (ω) phase plays a crucial role in determining performance of numerous Zr- or Ti-based alloys, which necessitates a sound knowledge of its fundamental properties. Through first-principles calculations, the present study gives a detailed comparison of structural, elastic and electronic properties of two closely related omega phases, ω-Zr and Zr 2 Al. Despite the structural similarity, their elastic properties turn out to be remarkably different. Zr 2 Al possesses considerably higher elastic stiffness constants (except C 33 ), single crystal Young's modulus (except along directions near those in the xy -plane and near the z axis), polycrystalline bulk and shear moduli, Vickers hardness and lower elastic anisotropy, demonstrating a pronounced strengthening effect of the ordered Al substitution for Zr. In addition, they have distinct 3D plots for crystal orientation dependence of Young's modulus, shear modulus and Poisson's ratio. We demonstrate that these 3D plots are not artificial results or technical mistakes and can be rationalized by simple mathematics. For example, whether the 3D plot of Young's modulus is ellipsoidal or not is determined by a proposed factor of ( S 11 − S 13 − S 44 / 2 ) / ( S 11 + S 33 − 2 S 13 − S 44 ) . Based on Bader's theory of atoms in molecules, subsequent electron density topological analysis uncovers a clear electron density origin for the different elastic properties. The ordered Al substitution for Zr is found to not only change the overall electron density topology but also increase the bond directionality and decrease the bond anisotropy. Additionally, intriguing “banana bonds” are found in both phases. The present study is of significant importance for design of advanced Zr-based alloys associated with ω phase. [ABSTRACT FROM AUTHOR]

Hydrogen (H) interaction with metals and alloys is of intense interest in a span of topics in materials science and engineering. Distinct H absorption behavior of two similar intermetallic compounds, namely, Zr 2 Pd and ZrPd 2 , is not clearly elucidated in terms of their common MoSi 2 -type structure and hydride-forming constituents. This work addresses that extended structures (electron density topologies) of these compounds are actually different, which causes the different properties they possess. Pseudoatoms manifested by non-nuclear maxima of electron density are uncovered in Zr 2 Pd's Zr tetrahedral interstices, whereas atoms in ZrPd 2 are bonded through straight bond paths. Interstitial pseudoatoms, which are characterized by a weak localization nature revealed by Laplacian calculations, readily lose excess charges to H. Therefore, these properties favor formation of covalent–ionic Zr–H bonding and concurrent H absorption. During Zr 2 PdH 2 formation, the entire topological structure of Zr 2 Pd is retained; by contrast, ZrPd 2 H 2 formation requires charge redistribution of the stable host lattice of ZrPd 2 to change electron density topology and hence is endothermic and unfavorable. The present work reveals a concrete and visualized origin of the distinct H absorption behaviors of the two similar compounds, which has implications in the search for new H-related materials. [ABSTRACT FROM AUTHOR]

We systematically investigate the phase stability, martensitic transformation (MT) behavior and mechanical properties of Ni or Ti doped B2 CuZr phase with the supercell and virtual crystal approximation (VCA) methods. Formation energies of different supercells are used to judge the preference site of the dopants and to study the alloying effects on the stability of CuZr phase. By analyzing the alloying effects on two cubic elastic moduli ( C ′ and C 44 ), we make a prediction of the composition-dependent martensitic transformation start temperature (Ms), which may give a theoretical interpretation of the different experimental observations for the Ni doped CuZr alloys and may also explain the effects of Ti on the decreasement of Ms from Ti’s destabilizing-effect induced decomposition of CuZr alloys. In addition, with the calculated elastic constants, mechanical properties including ductility and negative Poisson’s ratio (PR) of the Ni or Ti doped CuZr alloys are also discussed. [ABSTRACT FROM AUTHOR]