Improvement effect of reversible solid solutions Mg_(2)Ni(Cu)/Mg_(2)Ni(Cu)H_(4)on hydrogen storage performance of MgH_(2)

The hydrogen absorption/desorption kinetic properties of MgH_(2)can be effectively enhanced by doping specific catalysts.In this work,MOFs-derived NiCu@C nanoparticles(~15 nm)with regular core-shell structure were successfully prepared and introduced into MgH_(2)(denoted as MgH_(2)-NiCu@C).The onset and peak temperatures of hydrogen desorption of MgH_(2)-11 wt.%NiCu@C are 175.0℃and282.2℃,respectively.The apparent activation energy of dehydrogenated reaction is 77.2±4.5 kJ/mol for MgH_(2)-11 wt.%NiCu@C,which is lower than half of that of the as-milled MgH_(2).Moreover,MgH_(2)-11 wt.%NiCu@C displays great cyclic stability.The strengthening"hydrogen pumping"effect of reversible solid solutions Mg_(2)Ni(Cu)/Mg_(2)Ni(Cu)H_(4)is proposed to explain the remarkable improvement in hydrogen absorption/desorption kinetic properties of MgH_(2).This work offers a novel perspective for the design of bimetallic nanoparticles and beyond for application in hydrogen storage and other energy related fields.

Tungsten combustion in impact initiated W-Al composite based on W(Al) super-saturated solid solution

Element W can effectively improve the density of energetic structural materials. However, W is an inert element and does not combust in air. To change the reaction characteristics of W, 60 at.% Al was introduced into W through mechanical alloying. XRD analysis shows that after 50 h of ball milling, the diffraction peak of Al completely disappears and W(Al60) super-saturated solid solution powder is obtained. Further observation by HAADF and HRTEM reveals that the W(Al60) super-saturated solid solution powder is a mixture of solid solution and amorphous phase. Based on the good thermal stability of W(Al60) alloy powder below 1000℃, W(Al60)-Al composite was synthesized by hot pressing process.Impact initiation experiments suggest that the W(Al60)-Al composite has excellent reaction characteristics, and multiple types of tungsten oxides are detected in the reaction products, showing that the modified W is combustible in air. Due to the combustion of tungsten, the energy release rate of the W(Al60)-Al composite at speed of 1362 m/s reaches 2.71 kJ/g.

Quantifying Solid Solution Strengthening in Nickel-Based Superalloys via High-Throughput Experiment and Machine Learning

Solid solution strengthening(SSS)is one of the main contributions to the desired tensile properties of nickel-based superalloys for turbine blades and disks.The value of SSS can be calculated by using Fleischer’s and Labusch’s theories,while the model parameters are incorporated without fitting to experimental data of complex alloys.In thiswork,four diffusionmultiples consisting of multicomponent alloys and pure Niare prepared and characterized.The composition and microhardness of singleγphase regions in samples are used to quantify the SSS.Then,Fleischer’s and Labusch’s theories are examined based on high-throughput experiments,respectively.The fitted solid solution coefficients are obtained based on Labusch’s theory and experimental data,indicating higher accuracy.Furthermore,six machine learning algorithms are established,providing a more accurate prediction compared with traditional physical models and fitted physical models.The results show that the coupling of highthroughput experiments and machine learning has great potential in the field of performance prediction and alloy design.

Analytic EAM Model for the Thermodynamic Properties ofthe Disordered Solid Solution and Ordered Intermetallic Alloys of Iron Aluminides

A simple analytic embedded atom method for bcc Fe and fcc Al metals is used to calculate thethermodynamic properties of the disordered solid solution and ordered intermetallic alloys of Fe aluminides. The thermodynamic properties, such as the dilute-limit heats of solution, formation enthalpies of disordered solid solutions and intermetallic compounds (Fe3Al in the D03 structuretype, FeAl in the B2 structure type, and Fe13Al3) are in good agreement with the experimentaldata, and with the results calculated using the first principles and Miedema theory.

Multi-solute solid solution behavior and its effect on the properties of magnesium alloys

The low-density magnesium(Mg)alloys are attractive for the application in aerospace,transportation and other weight-saving-required fields.The mechanical properties and corrosion properties of Mg alloys are the key-property issues for the wide application.It is surprising to find that the solid solution of alloying elements in theα-Mg phase can have multi-effects on the properties of Mg alloys,e.g.,solid solution strengthening,solid solution corrosion-resistance-enhancing,etc.Additionally,the alloy design theory of"solid solution strengthening and ductilizing"proposed by Pan and co-workers has attracted extensive attentions.It is promising that by selected proper multi-alloying-elements(with optimal ratio)solid solutioned in theα-Mg phase,the comprehensive properties of Mg alloys can be synergistically improved.In this work,the solid solution behavior of Mg alloys and the followed solid solution property-enhancing effects were reviewed.The mechanisms proposed recently by researchers for these solid solution property-enhancing behaviors were presented,and the related calculations and predictions were also described.It is shown the demonstrations of the fundamentals for the solid solution property-enhancing of Mg alloys,especially from the atomic inter-reaction aspects,still require elaborated characterization work and calculation work.Additionally,it could be expected that the multi-solute in Mg alloys can bring many possibilities,or,in another saying,"cocktail effects".With understanding the multi-solute interaction behavior and the corresponded solid solution property-enhancing effects,the good balanced high-performance Mg alloys can be developed.

Electronic and thermoelectric properties of Mg2GexSn1-x(x=0.25,0.50,0.75) solid solutions by first-principles calculations

The electronic structure and thermoelectric(TE) properties of Mg_2Ge_xSn_(1-x)(x = 0.25, 0.50, 0.75) solid solutions are investigated by first-principles calculations and semi-classical Boltzmann theory. The special quasi-random structure(SQS) is used to model the solid solutions, which can produce reasonable band gaps with respect to experimental results.The n-type solid solutions have an excellent thermoelectric performance with maximum zT values exceeding 2.0, where the combination of low lattice thermal conductivity and high power factor(PF) plays an important role. These values are higher than those of pure Mg_2Sn and Mg_2Ge. The p-type solid solutions are inferior to the n-type ones, mainly due to the much lower PF. The maximum zT value of 0.62 is predicted for p-type Mg_2Ge_(0.25)Sn_(0.75) at 800K. The results suggest that the n-type Mg_2Ge_xSn_(1-x) solid solutions are promising mid-temperature TE materials.

Synthesis and Characterization of a[Li_(0+x)Mg_(2−2x)Al_(1+x)(OH)_(6)][Cl·mH_(2)O]Solid Solution with X=0-1 at Different Temperatures

The synthesis of a novel Li+ /Mg2+ /Al3+ containing layered double hydroxide (LDH) by using a hydrothermal synthesis route is represented in this work. The autoclaves were heated up to 100oC, 120oC, 140oC and 160oC for 10 h and 48 h with a water to solid ratio (W/S) of 15:1. The physicochemical properties of the synthesized LDHs were investigated by X-ray powder diffraction (PXRD), fourier transform infrared spectroscopy (FTIR), thermo gravimetric and differential thermal analysis (TG-DTA), inductively coupled plasma optical emission spectroscopy (ICP-OES) and scanning electron microscopy (SEM). The formation of a solid solution phase depends strongly on the composition of the reactants and the synthesis temperature. Using an exact stoichiometric ratio of Li+/Mg2+/Al3+ resulted in the synthesis of amorphous phases without producing plenty of crystalline amounts of the expected solid solutions while using higher temperatures than 140oC resulted in a formation of AlO(OH). To avoid the formation of an Al containing amorphous phase or an AlO(OH) crystalline phase, the stoichiometric ratio of Li+ was changed. The results show solid solutions with the formula [Li0+xMg2-2xAl1+x(OH)6][Cl.mH2O] with X ≥ 0.9. The lattice parameters and chemical compositions for solid solutions with different compositions were determined and the pure solid solution with the highest amount of Mg (x = 0.9) is [Li0.9Mg0.2Al1.9(OH)6] [Cl.0.50H2O] with the lattice parameters a = 5.1004(4) Å, c = 15.3512(1) Å, V = 345.844(9) Å3. For X 2+ and a Li+ dominated solid solution, are coexistent.

Study of Microwave Absorbing Performances of Nanometer Fe-Al Solid solution

In this paper,Fe-Al solid solution was prepared by mechanical alloying technology,and Fe-Al powder was dispersed into unsaturated polyester (UP) with different contents as absorber to form mixture Fe-Al-UP.The results indicate that the alloying process is almost accomplished and most of the particles are nanometer.Meanwhile,the microwave absorbability of Fe-Al-UP samples in frequency from 0.3 MHz to 1.5 GHz was studied.The results indicate that the more the absorber,the better the absorbing property.The absorbing property of Fe-50Al-UP was slightly higher than Fe-28Al-UP.

Synthesis and evaluation as CO2 chemisorbent of the Li5(Al1-xFex)O4 solid solution materials:Effect of oxygen addition

Pentalithium aluminate(β-Li_5AlO_4) and the corresponding iron-containing solid solution(Li_5(Al_(1-x)Fe_x)O_4)were synthetized by solid-state reaction. All the samples were characterized structural and microstructurally by X-ray diffraction, solid-state nuclear magnetic resonance, scanning electron microscopy, N_2 adsorption-desorption and temperature-programmed desorption of CO_2. Results showed that 30 mol% of iron can be incorporated into the β-Li_5AlO_4 crystalline structure at aluminum positions. Moreover, iron addition induced morphological and superficial reactivity variations. Li_5(Al_(1-x)Fe_x)O_4 samples chemisorbed CO_2 between 200 and 700 °C, where the superficial chemisorption presented the highest enhancement,in comparison to β-Li_5AlO _4. Additionally, Li_5(Al_(1-x)Fe_x)O_4 samples sintered at higher temperatures thanβ-Li_5AlO_4. Isothermal CO_2 chemisorption experiments of β-Li_5AlO_4 and Li_5(Al_(1-x)Fe_x)O_4 were fitted to a first order reaction model, corroborating that iron enhances the CO_2 chemisorption, kinetically. When oxygen was added to the gas flow, CO_2 chemisorption process was mainly enhanced between 400 and 600 °C for the Li_5(Al_(0.8)Fe_(0.2))O_4 sample in comparison to β-Li_5AlO_4. Hence, Li_5(Al_(1-x)Fe_x)O_4 solid solution presented an enhanced CO_2 chemisorption process, in the presence and absence of oxygen, in comparison to β-Li_5AlO_4.

Energy storage performances regulated by BiMnO3 proportion in limited solid solution films

Na0.5Bi0.5TiO3-BiMnO3(NBT-BM)limited solid solution films were fabricated to investigate the lattice modification on the energy storage performances.The introduction of the BM solute lattice induces the NBT solvent lattices undergoing the transition from the pure phase,solid solution,solubility limit to precipitation.Correspondingly,the polarization states transfer from the macroscopic ferroelectric domains to nanodomains then to compound ferroelectric domains.The introduction of BiMnO3 generates great lattice changes including the local lattice fluctuation and the large lattice stretching,which enhance the energy storage performances,with the energy storage efficiency being enhanced from 39.2%to 53.2%and 51.7%and the energy density being enhanced from 33.1 J/cm3 to 76.5 J/cm^3 and 83.8 J/cm^3 for the BM components of 2%and 4%,respectively.The lattice modifications play a key role in the energy storage performances for limited solid solution films,which provides an alternative strategy for energy storage material.

Growth of the Single Crystal of Solid Solution by "Melting Zone of Different Compositions" Technique

Fe (Si) solid solution being selected as a model material, the single crystal growth of solid solutionhas been achieved by melting zone of different compositions (MZDC) technique in this study.

Effect of Elastic Energy due to Atomic Size Factor on Ordering and Decomposition Behaviour of Binary Solid Solutions

A theory recently developed by the present authors is applied to the study of the effect of elastic energy due to atomic size factor on the transformation behaviour of binary solid solutions. lt is found that elastic interaction energy (EIE), which is a part of the total elastic energy plays a key role in both ordering elastic interaction ordering (EIO) and spinodal decomposition. The present study gives a reasonable explanation to the historical dilemmas, "elastic energy paradox" and "atomic size factor paradox . By solving these confusing problems, the coexistence of ordering (EIO) and decomposition, which has been regarded as impossible by conventional theories. can be well understood. The mechanism is as follows: lowering of elastic energy demands EIO, and such an ordering provides a driving force for spinodal decomposition. Therefore, in alloys with large atomic size factor, spinodal decomposition is preceded and induced by ordering. Ordering and spinodal decomposition are thus closely related processes to each

Some Regularities of Continuous Solid Solutions of Alloy Systems

A modified Miedema model and pattern recognition technique are used to establish the criteriafor the formation of continuous solid solutions in alloy systems, and to study the occurrence ofthe melting temperature minimum of continuous solid solutions.

Photosensitivity Spectra of Thin Films from a CdSexS1-x Solid Solution

The results of a study of the energy spectra of the activation of intrinsic defects of a photosensitive film made from the CdSexS1-x solid solution depending on the conditions of preparation and heat treatment in various media are presented. It is shown that at x = 0.8 cadmium vacancies create a deep level with an activation energy Еv + (0.63 ± 0.02) eV, a complex of chlorine atom with a cadmium vacancy creates a level Еv + (0.43 ± 0.02) eV, as well as the fast recombination center Еv + (0.92 ± 0.02) eV. The formation of selenium vacancies due to the introduction of chlorine and its combination with cadmium leads to the appearance of a sticking level Еc - (0.19 ± 0.02) eV. CdSe0.8S0.2 films can be used to develop light emitting diodes, photo sensors, IR and visible lasers.

Features of the Conductivity of the Ag8Ge1-xMnxTe6 Solid Solutions

Samples of Ag8Ge1-xMnxTe6 solid solutions with different manganese content (x = 0, 0.05, 0.1, 0.2) were prepared by fusing and further pressing their powders under the pressure of 0.6 GPa. In addition of Mn atoms to the Ag8GeTe6 compound leads to compression of their lattice. All p-type samples acquire a high resistance below the transition at temperatures of 180 - 220 K. The electrical conductivity of all compositions in the range of 220 - 300 K increases due to hopping mechanism, and at temperatures T > 320 K, a semiconductor characteristic is observed. By studying impedance spectra of samples, it was established that at 80 K solid solutions behave like a homogeneous dielectric material. At high temperatures and frequencies of an external electric field, a significant role of grain boundaries in conductivity was revealed. The dielectric anomaly occurring at low frequencies is also associated with an effect that manifests itself in the grain boundary.

Effects of Solid Solution Treating on the Microstructureand Damping Behaviour of MnCuNiFe Alloys

一个高抑制条件容易在 Mn-(16-24 )Cu-(4-6 ) Ni-2Fe 被获得(在。%) 合金，当冷却时，率在 1173 K 在稳固的答案处理以后被控制。在 10 h 的对数的减少的温度依赖者变化使样品凉下来，这被观察对合金作文敏感。作为与熄灭处理的水相比，控制了 10 h 冷却由在合金生产充实 Mn 的矩阵部分广泛地改进合金的 T//N 温度。计算建议在矩阵部分的 Cu 和 Ni 内容的相对减少被 Ni 内容在原来的合金统治，并且因此， Cu 的体积部分，充实 Ni 猛抛被估计分别地在 4Ni 和 6Ni 合金是大约 20% 和 10% 。作为结果，为每合金的 T//N 温度，相应于对数的减少的升起的温度，在充实 Mn 的矩阵与 Cu，和 Ni 有关。左钩住的存在 110 条正确钩住 twinning 边界在 4Ni 和 6Ni 合金的微观结构被证实。然而，相对格子紧张， twinning 边界扮演提供，在二合金被发现大部分不同。有更小的取向偏差的边界能由周期的移动容易协调外部压力，这被考虑，因此，发生在 10 h 的更宽广的抑制山峰使 6Ni 凉下来合金变得可行。电子衍射结果也在矩阵阶段显示许多亚水晶的可能的形成，它相对在一些不变的飞机上被旋转。那些亚水晶边界可能在在 T//N 和房间温度之间的温度范围起一些变细作用。(编辑作者摘要) 9 个裁判员。

Grain-boundary segregation and grain growth in nanocrystalline substitutional solid solution alloys

A model for describing solute segregation at grain boundaries has been developed for substitutional solid solution alloys,which integrates multiple factors from atomic to microstructural scales.A concept of mo-lar Gibbs free energy of segregation was introduced to evaluate the segregating capability of the solute elements in a closed system,through which the influences of grain boundary structure,grain size,ma-terial composition,and external conditions were described.Based on the evaluation of various energy forms related to solute segregation and grain growth processes,the nature of the thermal stabilization of nanograin structures by solute segregation was disclosed.A criterion for the destabilization of nanostruc-tures,which is determined by the competition of the change rates between the molar Gibbs free energy of segregation and the total energy of grain boundaries with grain size,has been proposed.This study provided guideline to achieve high-temperature stability of nanograin structures of solid solution alloys even for the weakly segregating nanocrystalline systems.

Molecular solid solution of lanthanide-titanium-oxo clusters with enhanced photocatalytic hydrogen evolution

Molecular solid solutions of metal clusters containing different metal centers with well-defined structures can accurately regulate the HOMO-LUMO gap,but are rarely available.Herein,a series of colorless lanthanide-titanium-oxo clusters Ln_(2)Ti_4(μ_(2)-O)_(2)(μ_(3)-O)_4(Piv)_(10)(THF)_(2)(Ln_(2)Ti_4,Ln = Eu,Gd,Tb,and Ce,HPiv = pivalic acid) were synthesized by the reaction of pivalic acid with Ln(Ac)_(3) and titanium isopropoxide.The light yellow crystal of cluster solid solutions Eu_(2)Ti_(4-x)Cd_(x),containing a mixture of Eu_(2)Ti_4 and Eu_(2)Ti_(3)Cd,was obtained by in situ doping Cd^(2+) and S^(2–).Eu_(2)Ti_(3.92)Cd_(0.08) displays efficient photocatalytic hydrogen evolution activity without a co-catalyst,which is up to 2.6 times that of Eu_(2)Ti_4.Femtosecond time-resolved transient absorption spectroscopy and spin-polarized density functional calculations showed that the enhanced photocatalytic performance of Eu_(2)Ti_(4-x)Cd_(x) can be attributed to the narrower HOMO-LUMO gap and lower LUMO position than that of Eu_(2)Ti_4.This studyprovides an in situ doping method to realize the simple preparation of cluster solid solution.

Molecular Dynamics Simulations of Displacement Cascade in Ni-Based Concentrated Solid Solution Alloys

Single-phase concentrated solid solution alloys(SP-CSAs),including high-entropy alloys,have received extensive attention due to their excellent irradiation resistance.In this work,displacement cascade simulations are conducted using the molecular dynamics method to study the evolution of defects in Ni-based SP-CSAs.Compared with pure Ni,the NiCr,NiCo,and NiCu alloys exhibit a larger number of Frankel pairs(FPs)in the thermal peak stage,but a smaller number of surviving FPs.However,the NiFe alloy displays the opposite phenomenon.To explain these different observations for NiFe and other alloys,the formation energy and migration energy of interstitials/vacancies are calculated.In the NiFe alloy,both the formation energy and migration energy barrier are higher.On the other hand,in NiCr and other alloys,the formation energy of interstitials/vacancies is lower,as is the migration energy barrier of interstitials.The energy analysis agrees well with previous observations.The present work provides new insights into the mechanism behind the irradiation resistance of binary Ni-based SP-CSAs.