Structural,electronic,and Li-ion mobility properties of garnet-type Li_(7)La_(3)Zr_(2)O_(12) surface:An insight from first-principles calculations

Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) is a promising solid-state electrolyte for Li-ion batteries,but Li-dendrite's formation greatly limits the applications.In this paper,we systematically investigate the stability,electronic properties,and Li-ion mobility of the LLZO surface by the ifrst-principles calculations.We consider the(110) and(001) slab structures with different terminations in the t-and c-LLZO.Our results indicate that both(110) and(001) surfaces prefer to form Li-rich termination due to their low surface energies for either t-or c-LLZO.Moreover,with the decrease of Li contents the stability of Li-rich surfaces is improved initially and degrades later.Unfortunately,the localized surface states at the Fermi level can induce the formation of metallic Li on the Li-rich surfaces.In comparison,Li/La-termination has a relatively low metallic Li formation tendency due to its rather low diffusion barrier.In fact,Li-ion can spontaneously migrate along path II(Li3→Li2) on the Li/La-T(001) surface.In contrast,it is more difficult for Li-ion diffusion on the Li-T(001) surface,which has a minimum diffusion barrier of 0.50 eV.Interestingly,the minimum diffusion barrier decreases to 0.34 eV when removing four Li-ions from the Li-T(001) surface.Thus,our study suggests that by varying Li contents,the stability and Li-ion diffusion barrier of LLZO surfaces can be altered favorably.These advantages can inhibit the formation of metallic Li on the LLZO surfaces.

Fe-3%Si大尺寸合金单晶的制备及磁感系数的计算

以取向Fe-3%Si合金热轧板为原材料,采用二次再结晶法制备了尺寸大于200 mm的合金单晶。随机选取3个单晶样品剪切成7个与轧向成不同角度、尺寸为50 mm×50 mm的样品,分别对所选样品进行单晶定向,并对每个样品的横、纵向磁性能进行了测量。以单晶定向结果为依据,计算每个单晶在晶体学坐标架下的极角和辐角,提出了一种单晶磁感系数的计算方法,并基于该方法以单晶磁性能实测值及其在晶体学坐标架下的极角和辐角为输入条件,测算了Fe-3%Si合金单晶磁感应强度系数并验证了其可靠性。采用该方法对{110}晶面平行于板面的任意方向单晶的磁感应强度进行了计算,为开展多晶材料磁性能计算提供了理论依据。

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys

The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.

Na_(2)CO_(3)-K_(2)CO_(3)-NaVO_(3)熔盐结构的拉曼光谱和理论计算

NaVO_(3)在Na_(2)CO_(3)-K_(2)CO_(3)熔盐体系中可原位催化电还原CO_(2)制备高附加值碳材料,对Na_(2)CO_(3)-K_(2)CO_(3)-NaVO_(3)体系熔盐结构进行研究有助于明晰电极过程机理和优化反应条件.本文采用拉曼光谱学和量子化学计算(基于Gaussian和Molclus程序)相结合的方法探究了1073 K下Na_(2)CO_(3)-K_(2)CO_(3)-NaVO_(3)熔盐体系的离子结构.结果表明,在该熔盐体系中,除了存在CO_(3)^(2-)以外,还存在由CO_(3)^(2-)和VO_(3)^(-)发生反应生成的VO_(4)^(3-),而不存在VO_(3)^(-);VO_(4)^(3-)所属C1空间点群,其中V-O键的对称伸缩振动模对应的拉曼特征峰位于802 cm^(-1)处;随着体系中NaVO_(3)质量分数由5%增加至15%,熔盐中VO_(4)^(3-)的相对含量急剧增加,而CO_(3)^(2-)的相对含量相应地减少.

Li-promoted C_(3)N_(4) catalyst for efficient isomerization of glucose into fructose at 50℃ in water

Efficient and selective glucose-to-fructose isomerization is a crucial step for production of oxygenated chemicals derived from sugars,which is usually catalyzed by base or Lewis acid heterogeneous catalyst.However,high yield and selectivity of fructose cannot be simultaneously obtained under mild conditions which hamper the scale of application compared with enzymatic catalysis.Herein,a Li-promoted C_(3)N_(4) catalyst was exploited which afforded an excellent fructose yield(40.3 wt%)and selectivity(99.5%)from glucose in water at 50℃,attributed to the formation of stable Li–N bond to strengthen the basic sites of catalysts.Furthermore,the so-formed N_(6)–Li–H_(2)O active site on Li–C_(3)N_(4) catalyst in aqueous phase changes the local electronic structure and strengthens the deprotonation process during glucose isomerization into fructose.The superior catalytic performance which is comparable to biological pathway suggests promising applications of lithium containing heterogeneous catalyst in biomass refinery.

Study on the Influence of Piloti on Mean Radiant Temperature in Residential Blocks by 3-D Unsteady State Heat Balance Radiation Calculation

Piloti is commonly used in tropical and subtropical climate zones to get high wind velocity and create shadowed areas in order to optimize the living environment of residential blocks,but there are few studies to reveal the influence of piloti on the radiant environment of residential blocks systematically. Taking the city of Guangzhou as an example,using 3-D Unsteady State Heat Balance Radiation Calculation Method,this paper shows that the mean radiant temperature( MRT) under piloti area increases with the increase of piloti ratio,and especially when piloti ratio is equal to 100%,the MRT increase trend becomes sharp. The MRT of exposed area decreases with the increase of piloti ratio,especially when piloti ratio reaches 100%,the decrease trend of MRT becomes sharp,which offers the reference for the study on piloti design in subtropical climate zones and further research on living environment by CFD simulation in residential blocks.

Phase transition and thermodynamic properties of BiFeO_3 from first-principles calculations

The first-principles projector-augmented wave method employing the quasi-harmonic Debye model,is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure.It is found that at ambient temperature,the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic-nonmagnetic and insulator-metal transition,and occurs at 10.56 GPa,which is in good agreement with experimental data.With increasing temperature,the transition pressure decreases almost linearly.Moreover,the thermodynamic properties including Grneisen parameter,heat capacity,entropy,and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.

1D/3D Coupling Calculation Analysis on Bus Cooling System

Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.

Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi_2Te_3 from First-principles Calculations

The electronic structures of bulk Bi_2Te_3 crystals were investigated by the first-principles calculations.The transport coefficients including Seeback coefficient and power factor were then calculated by the Boltzmann theory,and further evaluated as a function of chemical potential assuming a rigid band picture.The results suggest that p-type doping in the Bi_2Te_3 compound may be more favorable than n-type doping.From this analysis results,doping effects on a material will exhibit high ZT.Furthermore,we can also find the right doping concentration to produce more efficient materials,and present the ＂advantage filling element map＂ in detail.

过渡金属元素掺杂对SmCo_(3)合金结构和磁性能影响的第一性原理计算

在稀土永磁材料中,Sm-Co基合金具有优异的高温磁性能,是目前最有发展前景的永磁材料.然而,这些合金在高温环境的实际应用中,由于其相对较低的饱和磁化强度和结构稳定性而受到限制.本研究采用Fe,Ni,Cu,Zr作为代表的过渡金属元素,通过第一性原理计算,研究掺杂元素对SmCo_(3)合金结构稳定性、磁性能和电子结构的影响.计算结果表明,元素Ni,Cu和Fe的掺杂有利于提升SmCo_(3)体系结构稳定性,而元素Zr的掺杂不利于体系结构稳定性.磁性能计算表明,掺杂非磁性元素在一定程度上会降低SmCo_(3)体系的总磁矩,而掺杂磁性元素可以增大SmCo_(3)体系的总磁矩,在SmCo_(3)体系中并不是掺杂所有的磁性元素都可以增大体系总磁矩,并通过电子结构的分析阐明了其微观机制.最后筛选出了过渡元素Fe有利于提升SmCo_(3)的磁性能和结构稳定性,并在其原胞中掺杂原子百分比为0—22.22%范围内,预测了其最佳掺杂原子百分比为18.52%.

Thermodynamic Calculation of A_(r3) Temperature inLow Alloy Steels

On the basis of superelement model, Cahn's transformation kinetics theory and Scheil's additivity rule, actual γ/α transformation start temperature, A.3 in Fe-Σ Xi-C (Xi=Mn, Si, Ni, Mo etc.)multi-component low alloy Steels during continuous cooling process was calculated. Influences of chemical composition, hot deformation of γ and cooling rate on Ar3 temperature were analyzed. Calculated Ar3 temperatures are in reasonable agreement with measured ones.

First-principle Calculation of the Properties of Ti_3SiC_2

The electronic and structural properties for Ti3SiC2 were studied using the first-principle calculation method. By using the calculated band structure and density of states, the high electrical conductivity of Ti3SiC2 are explained. The bonding character of Ti3SiC2 is analyzed in the map of charge density distribution.

Calculation and Management for Mining Loss and Dilution under 3D Visualization Technical Condition

The mining loss rate and dilution rate are the key indicators for the mining technology and management level of mining enterprises. Aiming at the practical problems such as the large workload but inaccurate data of the traditional loss and dilution calculation method, this thesis introduces the operating principle and process of calculating the loss rate and dilution rate at the mining fields by adopting geological models. As an example, authors establishes 3D models of orebody units in the exhausted area and mining fields in Yangshu Gold Mine in Liaoning Province, and conduct Boolean calculation among the models to obtain the calculation parameters of loss and dilution, and thereby calculate out the dilution rate and loss rate of the mining fields more quickly and accurately.

Ab initio calculation of the growth of Te nanorods and Bi_2Te_3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.

New Method for 3D Transient Eddy Current Field Calculation and Its Application in Magneto-Acoustic Tomography

A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination （METCE） are derived under the assumption of magnetic quasi static approximation, especially for the sample of low conductivity. Based on METCE, we deduce a more efficient reconstruction algorithm of a 3D transient eddy current field. The computational burden is greatly reduced through the new algorithm, and the computational efficiency is improved. This new algorithm decompounds the space-time variables into two individual variables. The idea is to solve the spatial vector component firstly, and then multiply it by the corresponded time component. The iterative methods based on METCE are introduced to recover the distribution of conductivity in magneto-acoustic tomography. The reconstructed images of conductivity are consistent with the original distribution, which validate the new method.

(3+1)维Hirota双线性方程的lump解

非线性发展方程是现代数学的一重要分支,其精确解的计算一直都是非线性科学领域的主流与焦点问题.lump解是精确解析解的一种特殊形式,以(3+1)维Hirota双线性方程为例对此展开研究.首先,利用Hirota双线性方法研究其经典lump解.其次,以双线性神经网络方法为基础,借助符号计算方法,得到方程的高阶lump解,主要是4阶lump解的计算.最后,通过对参数赋予一些特殊值,借助Maple软件,绘制出相关的三维图、密度图、相图以及传播图等,得到一些新的现象,同时展示了所求出的解的动力学行为.

Polypyride intercalation boosting the kinetics and stability of V_(3)O_(7)·H_(2)O cathodes for aqueous zinc-ion batteries

V_(3)O_(7)·H_(2)O(VO)is a high capacity cathode material in the field of aqueous zinc ion batteries(AZIBs),but it is limited by slow ion migration and low electrical conductivity.In this paper,polypyridine(PPyd)intercalated VO with nanoribbon structure was prepared by a simple in-situ pre-intercalation,which is noted VO-PPyd.The total density of states(TDOS)shows that after the pre-intercalation of PPyd,an intermediate energy level appears between the valence band and conduction band,which provides a step that can effectively reduce the band gap and enhance the electron conductivity.Furthermore,the density functional theory(DFT)results found that Zn^(2+)is more easily de-intercalated from the V-O skeleton,which proves that the embeddedness of PPyd improves the diffusion kinetics of Zn^(2+).Electrochemical studies have shown that VO-PPyd cathode materials exhibit excellent rate performance(high specific capacity of 465 and 192 mA h g^(-1)at 0.2 and 10 A g^(-1),respectively)and long-term cycling performance(92.7%capacity retention rate after 5300 cycles),due to their advantages in structure and composition.More importantly,the energy density of VO-PPyd//Zn at 581 and 5806 W kg^(-1)is 375 and 247 W h kg^(-1),respectively.VO-PPyd exhibits excellent electrochemical properties compared to previously reported vanadium based cathodes,which makes it highly competitive in the field of high-performance cathode materials of AZIBs.

Calculation model of mass action concentrations for CaO-MgO-SiO_2-Al_2O_3-Cr_2O_3 penta-slag

Two calculation models of mass action concentrations for CaO-MgO-SiO_2-Al_2O_3-Cr_2O_3 penta-slag was presented whether 3CaO·Cr_2O_3·3SiO_2 was existence or not.Equilibrium mass action concentration of each element structure was gained.And the models results were compared with experimental activity.The final results illustrated the model without 3CaO·Cr_2O_33SiO_2 was suit for reality.The model could response the element structure of slag as well.

Mechanical Properties of Formamidinium Halide Perovskites FABX_3(FA=CH(NH_2)_2; B=Pb, Sn; X=Br, I) by First-Principles Calculations

The mechanical properties of formamidinium halide perovskites FABX_3(FA=CH(NH_2)_2; B=Pb, Sn; X=Br, I)are systematically investigated using first-principles calculations. Our results reveal that FABX_3 perovskites possess excellent mechanical flexibility, ductility and strong anisotropy. We shows that the planar organic cation FA+ has an important effect on the mechanical properties of FABX3 perovskites. In addition, our results indicate that (i) the moduli(bulk modulus B, Young's modulus E, and shear modulus G) of FABBr_3 are larger than those of FABI_3 for the same B atom, and (ii) the moduli of FAPbX_3 are larger than those of FASnX_3 for the same halide atom. The reason for the two trends is demonstrated by carefully analyzing the bond strength between B and X atoms based on the projected crystal orbital Hamilton population method.

Thermodynamic Calculation of Si_3N_4-SiC Phase Equilibrium

SisN4 and SiC phase stability via gas phase reactions among SiO, CO/CO2 and N2 has been calculated based on thermochemical equilibrium. The influences of carbon activity (αC), and the partial pressure of SiO (PSiO), CO (PCO) and N2 (PN2) on the Si3N4-SiC stability have been studied and the related phase diagrams have been constructed. Result shows that the lowering αC and PCO/PSiO ratio and the increasing PN2 greatly elevate the Si3N4-SiC equilibrium temperature. Some previously observed experimental results related to Si3N4 and SiC formation at different temperature from the gas phase reactions have been discussed and some guides for sintering and synthesis Of the Si3N4 materials have been proposed