The chemical environment and structural ordering in liquid Mg-Y-Zn system:An ab-initio molecular dynamics investigation of melt for the formation mechanism of LPSO structure

In an effort to clarify the formation mechanism of LPSO structure in Mg-Y-Zn alloy,the chemical environment and structural ordering in liquid Mg-rich Mg-Y-Zn system are investigated with the aid of ab-initio molecular dynamics simulation.In liquid Mg-rich Mg-Y alloys,the strong Mg-Y interaction is determined,which promotes the formation of fivefold symmetric local structure.For Mg-Zn alloys,the weak Mg-Zn interaction results in the fivefold symmetry weakening in the liquid structure.Due to the coexistence of Y and Zn,the strong attractive interaction is introduced in liquid Mg-Y-Zn ternary alloy,and contributes to the clustering of Mg,Y,Zn launched from Zn.What is more,the distribution of local structures becomes closer to that in pure Mg compared with that in binary Mg-Y and Mg-Zn alloys.These results should relate to the origins of the Y/Zn segregation zone and close-packed stacking mode in LPSO structure,which provides a new insight into the formation mechanism of LPSO structure at atomic level.

Role of Ordering Energy in Formation of Grain Structure and Special Boundaries Spectrum in Ordered Alloys with L12 Superstructure

It was revealed that an average energy of special boundaries is proportional to APB energy in the alloys with the L12 superstructure. This fact proves the appearance of the GAPBs in the planes of location of special boundaries in coincidence sites of ordered alloys. It was determined that the more energy of special boundaries in ordered alloys, the more energy of complex stacking fault. There is a correlation between the distribution of special boundaries as a function its relative energy and ordering energy: the more ordering energy, the more degree of washed away of distribution. The correlation between average relative energy of special boundaries and ordering energy was detected: the more ordering energy, the more average energy of special boundaries. The reverse dependence between ordering energy and average number of special boundaries in grains limited by boundaries of general type was discovered.

Effect of long-period stacking ordered structure on very high cycle fatigue properties of Mg-Gd-Y-Zn-Zr alloys

Magnesium alloys with a long-period stacking ordered(LPSO)structure usually possess excellent static strength,but their fatigue behaviors are poorly understood.This work presents the effect of the LPSO structure on the crack behaviors of Mg alloys in a very high cycle fatigue(VHCF)regime.The LPSO lamellas lead to a facet-like cracking process along the basal planes at the crack initiation site and strongly prohibit the early crack propagation by deflecting the growth direction.The stress intensity factor at the periphery of the faceted area is much higher than the conventional LPSO-free Mg alloys,contributing higher fatigue crack propagation threshold of LPSO-containing Mg alloys.Microstructure observation at the facets reveals a layer of ultrafine grains at the fracture surface due to the cyclic contact of the crack surface,which supports the numerous cyclic pressing model describing the VHCF crack initiation behavior.

Formation of β' phase in LPSO structures in an Mg88Co5Y7 alloy

Formation of β’ phase in long-period stacking ordered(LPSO) structures in an Mg;Co;Y;(at.%) alloy after aging at 200 °C for 24 h or electron beam(EB) irradiation has been studied by high-angle annular dark-field scanning transmission electron microscopy(HAADFSTEM). β’ phase was precipitated only in the Mg matrix but not in LPSO structures after aging at 200 °C for 24 h. LPSO structure containing stacking defects transforms into the β’-long phase during EB irradiation, which plays a key role in accelerating solute atoms’ diffusion. New complex β’(LPSO) structures formed in the alloy after EB irradiation, such as β’(12 H) structure with an orthorhombic lattice(Mg;Y, Cmcm,a = 2 _(a0)= 0.642 nm, b=4√3_(a0), c = 6 _(c0)= 3.12 nm).

Influence of the ordered structure of short-chain polymer molecule all-trans-β-carotene on Raman scattering cross section in liquid

We measured the resonant Raman spectra of all-trans-β-carotene in solvents with different densities and concentrations at different temperatures. The results demonstrated that the Raman scattering cross section （RSCS） of short-chain polymer all-trans-β-carotene is extremely high in liquid. Resonance and strong coherent weakly damped CC bond vibrating properties play important roles under these conditions. Coherent weakly damped CC bond vibration strength is associated with molecular ordered structure. All-trans-β-carotene has highly ordered structure and strong coherent weakly damped CC bond vibrating properties, which lead to large RSCS in the solvent with large density and low concentration at low temperature.

SHORT-RANGE ORDER STRUCTURES OF Fe-Ge AMORPHOUS THIN FILMS

The short-range order structures of Fe_xGe_(1-x) amorphous thin films,(x=8.7,19.1 and 28.5%)have been studied by means of X-ray absorption spectrum.The nearest neighbors around a Ge or an Fe atom are constituted by two coordinate sub-shells with a very short dis- tance,In two films with lower Fe content,structural parameters of the nearest neighbors around a Ge atom are very near to that in amorphous germanium,and the positions of Fe at- oms are randomly substitutional.But when x=28.5%,some great changes occur on the short-range order structure of a-Fe_xGe_(1-x) film:its structure deviates from continuous ran- dora network and tends toward dense random packing of atoms.Meanwhile,there is a strong- er interaction between near neighboring Fe-Ge atoms in a-Fe_xGe_(1-x) films.

Quantitative determination of anti-structured defects applied to alloys of a wide chemical range

Anti-structured defects bridge atom migration among heterogeneous sublattices facilitating diffusion but could also result in the collapse of ordered structure.Component distribution Ni（75）AlxV（25-x） alloys are investigated using a microscopic phase field model to illuminate relations between anti-structured defects and composition,precipitate order,precipitate type,and phase stability.The Ni（75）AlxV（25-x） alloys undergo single Ni3V（stage Ⅰ）,dual Ni3Al and Ni3V（stage Ⅱ with Ni3V prior;and stage Ⅲ with Ni3Al prior）,and single Ni3Al（stage Ⅳ） with enhanced aluminum level.For Ni3V phase,anti-structured defects（V（Ni1）,Niy,except V（Ni2）） and substitution defects（Al（Ni1）,Al（Ni2）,Alv） exhibit a positive correlation to aluminum in stage I,the positive trend becomes to negative correlation or smooth during stage Ⅱ.For Ni3 Al phase,anti-structured defects（Al（Ni）,Ni（Al）） and substitution defects（V（Ni）,V（Al）） have a positive correlation to aluminum in stage Ⅱ,but Ni（Al） goes down since stage Ⅲ and lasts to stage Ⅳ.V（Ni） and V（Al） fluctuate when Ni3Al precipitates prior,but go down drastically in stageⅣ.Precipitate type conversion of single Ni3V/dual（Ni3V＋Ni3Al） affects Ni3V defects,while dual（Ni3V＋Ni3Al）/single Ni3 Al has little effect on Ni3Al defects.Precipitate order swap occurred in the dual phase region affects on Ni3Al defects but not on Ni3V.

CRYSTAL STRUCTURE OF A LONG－PERIOD ORDERED PHASE IN Fe－C MARTENSITE AND COMPUTER SIMULATION OF ITS ELECTRON DIFFRACTION PATTERNS

Different structure models of a long-period ordered phase in Fe-C martenstie formed during aging have been checked by computer simulation of electron diffraction(ED) patterns based on these models.The results showed that the simulated ED pattern of γ'-FexC(Ⅱ) model proposed by the present authors is in good agreement with experimentally observed ED pattern.It was also confirmed that the incommensurate superperiod stems from the coexistence of several γ'-Fe_xC(H) phases with different superperiods.The Fe(144)C(24)(Fe6C) model proposed by Uwakweh et al.generated ED patterns remarkably different from the experimental ones.

Structures of Sodium Silicate Glass

The structural model of sodium silicate glass plays a crucial role in understanding the properties and the nature of binary glass and other more complicated silicate glasses.This work proposes a structural model for sodium silicate glass based on the medium-range ordering structure of silica glass and the information found from the Na_(2)O-SiO_(2) phase diagram.This new model is different from previous ones.First,the sodium silica glass is both structurally and chemically heterogeneous on the nanometer scale.Secondly,the sodium cation distribution is Na_(2)O concentration-dependent.In order to reflect the structural change with Na_(2)O concentration,it requires two different schematic graphs to present the glass structure.The model can be extended to other binary and multiple component silicate glasses and can be experimentally verified.

Ultrasmall NiS_(2)Nanocrystals Embedded in Ordered Macroporous Graphenic Carbon Matrix for Efficiently Pseudocapacitive Sodium Storage

Sodium-ion hybrid capacitor(SIHC)is one of the most promising alternatives for large-scale energy storage due to its high energy and power densities,natural abundance,and low cost.However,overcoming the imbalance between slow Na^(+)reaction kinetics of battery-type anodes and rapid ion adsorption/desorption of capacitive cathodes is a significant challenge.Here,we propose the high-rate-performance NiS_(2)@OMGC anode material composed of monodispersed NiS_(2) nanocrystals(8.8±1.7 nm in size)and N,S-co-doped graphenic carbon(GC).The NiS_(2)@OMGC material has a three-dimensionally ordered macroporous(3DOM)morphology,and numerous NiS_(2) nanocrystals are uniformly embedded in GC,forming a core-shell structure in the local area.Ultrafine NiS_(2) nanocrystals and their nano-microstructure demonstrate high pseudocapacitive Na-storage capability and thus excellent rate performance(355.7 mAh/g at 20.0 A/g).A SIHC device fabricated using NiS_(2)@OMGC and commercial activated carbon(AC)cathode exhibits ultrahigh energy densities(197.4 Wh/kg at 398.8 W/kg)and power densities(43.9 kW/kg at 41.3 Wh/kg),together with a long life span.This outcome exemplifies the rational architecture and composition design of this type of anode material.This strategy can be extended to the design and synthesis of a wide range of high-performance electrode materials for energy storage applications.

Three‑Dimensional Ordered Mesoporous Carbon Spheres Modified with Ultrafine Zinc Oxide Nanoparticles for Enhanced Microwave Absorption Properties

Currently,electromagnetic radiation and interference have a significant effect on the operation of electronic devices and human health systems.Thus,developing excellent microwave absorbers have a huge significance in the material research field.Herein,a kind of ultrafine zinc oxide(ZnO)nanoparticles(NPs)supported on three-dimensional(3D)ordered mesoporous carbon spheres(ZnO/OMCS)is prepared from silica inverse opal by using phenolic resol precursor as carbon source.The prepared lightweight ZnO/OMCS nanocomposites exhibit 3D ordered carbon sphere array and highly dispersed ultrafine ZnO NPs on the mesoporous cell walls of carbon spheres.ZnO/OMCS-30 shows microwave absorbing ability with a strong absorption(−39.3 dB at 10.4 GHz with a small thickness of 2 mm)and a broad effective absorption bandwidth(9.1 GHz).The outstanding microwave absorbing ability benefits to the well-dispersed ultrafine ZnO NPs and the 3D ordered mesoporous carbon spheres structure.This work opened up a unique way for developing lightweight and high-efficient carbon-based microwave absorbing materials.

Synthesis of a new ordered mesoporous NiMoO_4 complex oxide and its efficient catalytic performance for oxidative dehydrogenation of propane

Highly ordered mesoporous NiMoO4 material was successfully synthesized using mesoporous silica KIT-6 as hard template via vacuum nanocasting method. The structure was characterized by means of XRD, TEM, N2 adsorption-desorption, Raman and FT-IR. The mesoporous NiMoO4 with the coexistence of a-NiMoO4 and fl-NiMoO4 showed well-ordered mesoporous structure, a bimodal pore size distribution and crystalline framework. The catalytic performance of NiMoOa was investigated for oxidative dehydrogenation of propane. It is demonstrated that the mesoporous NiMoO4 catalyst with more surface active oxygen species showed better catalytic performance in oxidative dehydrogena- tion of propane in comparison with bulk NiMoO4.

Synergistically boosting the elementary reactions over multiheterogeneous ordered macroporous Mo2C/NC-Ru for highly efficient alkaline hydrogen evolution

Simultaneously enhancing the reaction kinetics,mass transport,and gas release during alkaline hydrogen evolution reaction(HER)is critical to minimizing the reaction polarization resistance,but remains a big challenge.Through rational design of a hierarchical multiheterogeneous three-dimensionally(3D)ordered macroporous Mo_(2)C-embedded nitrogen-doped carbon with ultrafine Ru nanoclusters anchored on its surface(OMS Mo_(2)C/NC-Ru),we realize both electronic and morphologic engineering of the catalyst to maximize the electrocatalysis performance.The formed Ru-NC heterostructure shows regulative electronic states and optimized adsorption energy with the intermediate H*,and the Mo_(2)C-NC heterostructure accelerates the Volmer reaction due to the strong water dissociation ability as confirmed by theoretical calculations.Consequently,superior HER activity in alkaline solution with an extremely low overpotential of 15.5 mV at 10 mAcm^(−2)with the mass activity more than 17 times higher than that of the benchmark Pt/C,an ultrasmall Tafel slope of 22.7 mV dec−1,and excellent electrocatalytic durability were achieved,attributing to the enhanced mass transport and favorable gas release process endowed from the unique OMS Mo_(2)C/NC-Ru structure.By oxidizing OMS Mo_(2)C/NC-Ru into OMS MoO_(3)-RuO_(2)catalyst,it can also be applied as efficient oxygen evolution electrocatalyst,enabling the construction of a quasi-symmetric electrolyzer for overall water splitting.Such a device's performance surpassed the state-of-the-art Pt/C||RuO2 electrolyzer.This study provides instructive guidance for designing 3D-ordered macroporous multicomponent catalysts for efficient catalytic applications.

Friction and wear behavior of Mg–11Y–5Gd–2Zn–0.5Zr(wt%)alloy with oil lubricant

The sliding friction and wear behaviors of Mg-11Y-5Gd-2Zn-0.5Zr （wt%） alloy were investigated under oil lubricant condition by pin-on-disk configuration with a constant sliding distance of 1,000 m in the temperature range of 25-200℃. Results indicate that the volumetric wear rates and average friction coefficients decrease with the increase of sliding speeds, and increase with the increase of test temperature below 150℃. The hard and thermally stable Mg12（Y,Gd）Zn phase with long-period stacking order structure in the alloy presents significant wear resistance, The wear mechanism below 100℃ is abrasive wear as a result of plastic extrusion deformation. The corporate effects of severe abrasive, oxidative, and delaminating wear result in the tribological mechanism above 100℃.

随机变量的共轭梯度方法

We study the conjugate gradient method for solving a system of linear equations with coefficients which are measurable functions and establish the rate of convergence of this method.

Multiband nodeless superconductivity near the charge-density-wave quantum critical point in ZrTe(3-x)Sex

It was found that selenium doping can suppress the charge-density-wave（CDW） order and induce bulk superconductivity in ZrTe3. The observed superconducting dome suggests the existence of a CDW quantum critical point（QCP） in ZrTe3-xSex near x ≈ 0.04. To elucidate the superconducting state near the CDW QCP, we measure the thermal conductivity of two ZrTe（3-x）Sex single crystals（x = 0.044 and 0.051） down to 80 m K. For both samples, the residual linear term κ0/T at zero field is negligible, which is a clear evidence for nodeless superconducting gap. Furthermore, the field dependence of κ0/T manifests a multigap behavior. These results demonstrate multiple nodeless superconducting gaps in ZrTe（3-x）Sex,which indicates conventional superconductivity despite of the existence of a CDW QCP.

Metastable hybridized structure transformation in amorphous carbon films during friction-A study combining experiments and MD simulation

Amorphous carbon films have attracted substantial interest due to their exceptional mechanical and tribological properties.Previous studies revealed that the amorphous carbon films exhibited lower coefficient of friction(COF)because of the transformation in bond structure from sp^(3)-C to sp^(2)-C during friction processes.However,the mechanism for such a transformation during friction is not well understood.This study is conducted to get an insight into the metastable transformation in amorphous carbon film during friction by means of experiments and molecular dynamics(MD)simulation.Relevant wear tests showed that wear of the film changed from an abrasive wear mode to a mixture of abrasion and adhesive wear,resulting in a decrease in growth rate of the wear rate after the running-in stage.It is worth noting that the sp^(3)-C atoms were increased during the running-in stage when the films contained lower sp^(3)/sp^(2) ratios.However,the formed sp^(3)-C atoms could only be short-lived and gradually transformed to sp^(2)-C atoms with the graphitization generated on the wearing surface of the films.The radial distribution function and translational order parameter indicated that the films'high sp^(3)/sp^(2) ratio led to an increased sp^(2)-C proportion on the wear scar after friction,which caused an increased structural ordering.

Platinum nickel alloy-MXene catalyst with inverse opal structure for enhanced hydrogen evolution in both acidic and alkaline solutions

The development of an efficient Pt-based electrocatalyst in acidic and alkaline electrolytes is of great significance to the field of electrocatalytic hydrogen evolution.Herein,we report a strategy for in situ growth of Pt_(3)Ni truncated octahedrons on Ti3C2Tx nanosheets and then obtain an ordered porous catalyst via a template method.Meanwhile,we use the finite element calculation to clarify the relationship between the component structure and performance and find that the performance of the spherical shell microstructure catalyst is higher than that of the disc structure catalyst,which is also verified by experiments.The experimental analysis shows that the ordered porous catalyst is conducive to enhancing electrocatalytic hydrogen evolution activity in acidic and alkaline electrolytes.In an acidic solution,the overpotential is 25 mV(10 mA·cm^(−2)),and the Tafel slope is 22.86 mV·dec−1.In an alkaline solution,the overpotential is 44.1 mV(10 mA·cm^(−2)),and the Tafel slope is 39.06 mV·dec−1.The synergistic coupling between Ti3C2Tx and Pt_(3)Ni nanoparticles improves the stability of the catalyst.The in situ growth strategy and design of microstructure with its correlation with catalytic performance represent critical steps toward the rational synthesis of catalysts with excellent catalytic activity.

Enhanced photocatalytic performance of Bi_(4)O_(5)Br_(2)with threedimensionally ordered macroporous structure for phenol removal

Herein,a series of three-dimensionally ordered macroporous(3DOM)Bi_(4)O_(5)Br_(2)photocatalysts with different macropore sizes were successfully fabricated via a polymethyl methacrylate(PMMA)template method.The photocatalytic activity for phenol degradation over 3DOM Bi_(4)O_(5)Br_(2)first increased and then decreased with the rise in macropore size.Specifically,3DOM Bi_(4)O_(5)Br_(2)-255(macropore diameter ca.170 nm)exhibits the best photocatalytic activity in the static system,which is about 4.5,7.3,and 11.9 times higher than those of bulk Bi_(4)O_(5)Br_(2),Bi_(2)WO_(6),and g-C_(3)N_(4),respectively.Meanwhile,high phenol conversion(75%)is also obtained over 3DOM Bi_(4)O_(5)Br_(2)-255 in the flow system under full spectrum irradiation.Furthermore,3DOM Bi_(4)O_(5)Br_(2)-255 also shows strong mineralization capacity owing to the downward shift of valance band position(0.15 V)as compared with Bi_(4)O_(5)Br_(2).Total organic carbon(TOC)removal rate over 3DOM Bi_(4)O_(5)Br_(2)-255(62%)is much higher than that of Bi_(4)O_(5)Br_(2)(17%).The enhancement in photocatalytic performance of 3DOM Bi_(4)O_(5)Br_(2)-255 is attributable to its better phenol adsorption,O_(2)activation,and charge separation and transfer abilities.This work combines the advantages of 3D structure and surface dangling bonds,providing new possibilities for designing highly efficient photocatalysts for pollutants removal.