带缺陷流变性材料裂尖断裂过程区的热力学性和电磁性

带缺陷流变性材料破坏过程中显现出热致磁效应的实验结果表明：在材料破坏的过程中，由于内部温度梯度的存在，导致裂尖断裂过程区具有热致磁效应．可见，热传导方程应包括电磁场的贡献．这种情况意味着断裂过程区内的磁感应场变化，不是由磁通量守恒律的局部化剩余产生，而是本构关系的直接结果，它显示为非局部效应，并参与能量耗散，因此，材料的破坏过程不是纯粹的力学过程．本文应用线性算子谱论建立了条带型断裂过程区的流变场方程并讨论了其热力学关系．最后，以对于Galilei不变式是协变的Lorentz不变式方程分析了裂尖断裂过程区的电磁场特性．本文的成果将有利于金属基复合材料、导电聚合物、定向纳米材料等新型材料的设计和制造以及有关结构物的失效分析．

高聚物增塑体系热力学相容性及相图研究方法

目的 综述了高聚物增塑体系组分间热力学相容性研究的方法 .方法 检索分析了国内外相关文献资料 .结果 综合了测量高聚物增塑体系组分间热力学相容性参数及建立体系相图的方法、种类及现状 .结论 利用近代溶液理论与多种近代测试手段交叉使用 。

七种系综的经典分布及其热力学等价性

给出了只作膨胀功的单元系七种系综的经典统计分布形式。

用典型实例分析统计分布的热力学等价性

本文用七种经典系统分布计算了单原子理想气体的配分函数和热力学函数，得出相同结果．以实例说明了七种统计分布的热力学等价性．

Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

单质活泼性与键能的关系初探

能否用键能来判断单质的活泼性一直是一个令人困惑的问题.从化学热力学和化学动力学进行分析,得出判断非金属和金属的活泼性的标准主要有反应的吉布斯自由能和反应活化能.对于“键能越大,分子越稳定”的观点,笔者认为其所决定的“稳定”是指热力学稳定性,而不是化学活泼性,不能把键能作为单质活泼性的判断标准.

Effects of Fluorescent Pair on the Kinetics of DNA Strand Displacement Reaction

Fluorescent labels are widely used in the characterizations of DNA-based reaction network operations.We systematically studied the effects of commonly used fluorescent pairs on thermal stabilities of signal-substrate duplex and the strand displacement kinetics.It is demonstrated that the modifications of duplex with fluorescent pairs stabilize DNA duplex by up to 3.5°C,and the kinetics of DNA strand displacement circuit is also evidently slowed down.These results highlight the importance of fluorescent pairs towards the kinetic modulation in designing nucleic acid probes and complex DNA dynamic circuits.

Mechanical Properties and Thermal Shock Resistance of SrAl_(2)Si_(2)O_(8) Reinforced BN Ceramic Composites

Hexagonal boron nitride(h-BN)ceramics have become exceptional materials for heat-resistant components in hypersonic vehicles,owing to their superior thermal stability and excellent dielectric properties.However,their densification during sintering still poses challenges for researchers,and their mechanical properties are rather unsatisfactory.In this study,SrAl_(2)Si_(2)O_(8)(SAS),with low melting point and high strength,was introduced into the h-BN ceramics to facilitate the sintering and reinforce the strength and toughness.Then,BN-SAS ceramic composites were fabricated via hot press sintering using h-BN,SrCO_(3),Al_(2)O_(3),and SiO_(2) as raw materials,and effects of sintering pressure on their microstructure,mechanical property,and thermal property were investigated.The thermal shock resistance of BN-SAS ceramic composites was evaluated.Results show that phases of as-preparedBN-SAS ceramic composites are h-BN and h-SrAl_(2)Si_(2)O_(8).With the increase of sintering pressure,the composites’densities increase,and the mechanical properties shew a rising trend followed by a slight decline.At a sintering pressure of 20 MPa,their bending strength and fracture toughness are(138±4)MPa and(1.84±0.05)MPa·m^(1/2),respectively.Composites sintered at 10 MPa exhibit a low coefficient of thermal expansion,with an average of 2.96×10^(-6) K^(-1) in the temperature range from 200 to 1200℃.The BN-SAS ceramic composites prepared at 20 MPa display higher thermal conductivity from 12.42 to 28.42 W·m^(-1)·K^(-1) within the temperature range from room temperature to 1000℃.Notably,BN-SAS composites exhibit remarkable thermal shock resistance,with residual bending strength peaking and subsequently declining sharply under a thermal shock temperature difference ranging from 600 to 1400℃.The maximum residual bending strength is recorded at a temperature difference of 800℃,with a residual strength retention rate of 101%.As the thermal shock temperature difference increase,the degree of oxidation on the ceramic surface and cracks due to thermal stress are also increased gradually.

Effect of thermo-mechanical treatment on microstructure and mechanical properties of wire-arc additively manufactured Al-Cu alloy

Wire-arc additive manufacture(WAAM)has great potential for manufacturing of Al-Cu components.However,inferior mechanical properties of WAAM deposited material restrict its industrial application.Inter-layer cold rolling and thermo-mechanical heat treatment(T8)with pre-stretching deformation between solution and aging treatment were adopted in this study.Their effects on hardness,mechanical properties and microstructure were analyzed and compared to the conventional heat treatment(T6).The results show that cold rolling increases the hardness and strengths,which further increase with T8 treatment.The ultimate tensile strength(UTS)of 513 MPa and yield stress(YS)of 413 MPa can be obtained in the inter-layer cold-rolled sample with T8 treatment,which is much higher than that in the as-deposited samples.The cold-rolled samples show higher elongation than that of as-deposited ones due to significant elimination of porosity in cold rolling;while both the T6 and T8 treatments decrease the elongation.The cold rolling and pre-stretching deformation both contribute to the formation of dense and dispersive precipitatedθ′phases,which inhibits the dislocation movement and enhances the strengths;as a result,T8 treatment shows better strengthening effect than the T6 treatment.The strengthening mechanism was analyzed and it was mainly related to work hardening and precipitation strengthening.

Temperature-Induced Unfolding Pathway of Staphylococcal Enterotoxin B:Insights from Circular Dichroism and Molecular Dynamics Simulation

In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.

Aging Characteristics of Lithium-Ion Battery Under Fast Charging Based on Electrochemical-thermalmechanical Coupling Model

The aging characteristics of lithium-ion battery(LIB)under fast charging is investigated based on an electrochemical-thermal-mechanical(ETM)coupling model.Firstly,the ETM coupling model is established by COMSOL Multiphysics.Subsequently,a long cycle test was conducted to explore the aging characteristics of LIB.Specifically,the effects of charging(C)rate and cycle number on battery aging are analyzed in terms of nonuniform distribution of solid electrolyte interface(SEI),SEI formation,thermal stability and stress characteristics.The results indicate that the increases in C rate and cycling led to an increase in the degree of nonuniform distribution of SEI,and thus a consequent increase in the capacity loss due to the SEI formation.Meanwhile,the increases in C rate and cycle number also led to an increase in the heat generation and a decrease in the heat dissipation rate of the battery,respectively,which result in a decrease in the thermal stability of the electrode materials.In addition,the von Mises stress of the positive electrode material is higher than that of the negative electrode material as the cycling proceeds,with the positive electrode material exhibiting tensile deformation and the negative electrode material exhibiting compressive deformation.The available lithium ion concentration of the positive electrode is lower than that of the negative electrode,proving that the tensile-type fracture occurring in the positive material under long cycling dominated the capacity loss process.The aforementioned studies are helpful for researchers to further explore the aging behavior of LIB under fast charging and take corresponding preventive measures.

Research on Thermodynamic Properties of Polybrominated Diphenylamine by Neural Network

Based on the location of bromine substituents and conjugation matrix, a new substituent po- sition index ~X not only was defined, but also molecular shape indexes Km and electronega- tivity distance vectors Mm of diphenylamine and 209 kinds of polybrominated diphenylamine （PBDPA） molecules were calculated. Then the quantitative structure-property relationships （QSPR） among the thermodynamic properties of 210 organic pollutants and 0X, K3, M29, M36 were founded by Leaps-and-Bounds regression. Using the four structural parameters as input neurons of the artificial neural network, three satisfactory QSPR models with network structures of 4：21：1, 4：24：1, and 4：24：1 respectively, were achieved by the back-propagation algorithm. The total correlation coefficients R were 0.9999, 0.9997, and 0.9995 respectively and the standard errors S were 1.036, 1.469, and 1.510 respectively. The relative mean deviation between the predicted value and the experimental value of Sθ, AfHe and △fGθ- were 0.11%, 0.34% and 0.24% respectively, which indicated that the QSPR models had good stability and superior predictive ability. The results showed that there were good nonlinear correlations between the thermodynamic properties of PBDPAs and the four structural pa- rameters. Thus, it was concluded that the ANN models established by the new substituent position index were fully applicable to predict properties of PBDPAs.

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

Iron reduction in aluminum by electroslag refining

The effect of electroslag refining on iron reduction from commercial aluminum was investigated.Cast electrodes of commercial aluminum were electroslag refined using KCl-NaCl-Na3AlF6 slag containing Na2B4O7.Experimental results indicate that the iron content decreases with increasing Na2B4O7 addition and remelting time,and the iron content decreases from 0.400% to 0.184% under 9% Na2B4O7 addition for 30 min remelting.The elastic modulus,yield strength and ultimate tensile strength commercial aluminum are improved,and the tensile elongation is increased by 43% after electroslag refining.The chemical reaction between melt and slag to form Fe2B is the main reason for iron reduction and the thermodynamic calculation of the chemical reaction theoretically accounts for the formation of Fe2B.

Effect of heat treatment on microstructures and mechanical properties of sand-cast Mg-4Y-2Nd-1Gd-0.4Zr magnesium alloy

Influence of heat treatment on the microstructures and mechanical properties of sand-cast Mg-4Y-2Nd-1Gd-0.4Zr magnesium alloy was investigated,and the tensile fracture mechanisms of the studied alloys under different conditions were also discussed.The results show that the optimum T4 and T6 heat treatment conditions for the as-cast Mg-4Y-2Nd-1Gd-0.4Zr alloy are 525°C,8 h and（525°C,8 h）＋（225°C,16 h）,respectively,with regard to the microstructure observation,DSC heating curve and mechanical properties.The hardness,yield strength,ultimate tensile strength and elongation of the Mg-4Y-2Nd-1Gd-0.4Zr alloy treated by optimum T6 heat treatment are HV91,180 MPa,297 MPa and 7.4%,respectively.Moreover,the Mg-4Y-2Nd-1Gd-0.4Zr alloys under different heat treatment conditions exhibit different tensile fracture modes.

New atom movement mechanism for tracking path on disordering AuCuI(A_8^(Au)A_4^(Cu)) compound

Taking experimental path on disordering AuCuI（AAuCu8A4）composed of A Au8 and ACu4 stem alloy genes as an example, three discoveries and a method were presented. The ability of Au Cu I（AAu Cu8 A4）to keep structure stabilization against changing temperature is attributed to the fact that the AAu8 and ACu4 potential well depths greatly surpass their vibration energies, which leads to the subequilibrium of experimental path. A new atom movement mechanism of AuCuI（AAuACu84）to change structure for suiting variation in temperature is the resonance activating-synchro alternating of alloy genes, which leads to heterogeneous and successive subequilibrium transitions. There exists jumping order degree, which leads to the existence of jumping Tj-temperature and an unexpected so-called ＂retro-effect＂ about jumping temperature retrograde shift to lower temperatures upon the increasing heating rate. A set of subequilibrium holographic network path charts were obtained by the experimental mixed enthalpy path method.

含钛铁素体不锈钢中氧化钛夹杂物控制的研究

采用碳管炉冶炼含钛铁素体不锈钢,采用光学显微镜和扫描电镜分析试样中夹杂物的数量和类型,研究钢包渣氧化性和钢中[Al]含量对钢中TiO_2夹杂物形成的影响,同时进行了渣中FeO与[Al]、[Ti]反应生成TiO_2和Al_2O_3的热力学计算。计算和实验结果均表明,控制钢液中[Al]含量在平衡曲线(1)之上,同时尽可能降低钢包渣的氧化性,能够有效抑制钢中TiO_2夹杂物的生成。

Performance characterization, of rigid polyurethane foam with refined alkali lignin and modified alkali lignin

The two kinds of rigid polyurethane （PU） foams were prepared with respectively adding the refined alkali lignin and alkali lignin modified by 3-chloro-1,2-epoxypropane to be instead of 15% of the polyether glycol in weight. The indexes of mechanical performance, apparent density, thermal stability and aging resistance were separately tested for the prepared PU foams. The results show that the mechanical property, thermal insulation and thermal stability for PU foam with modified alkali lignin are excellent among two kinds of PU foams and control samples. The additions of the refined alkali lignin and modified alkali lignin to PU foam have little effect on the natural aging or heat aging resistance except for decreasing hot alkali resistance apparently. Additionally, the thermal conductivity of modified alkali lignin PU foam is lowest among two kinds of PU foams and control samples. The alkali lignin PU foam modified by 3-chloro-1,2-epoxypropane could be applied in the heat preservation field.

Elastic and thermodynamic properties of Re_2N at high pressure and high temperature

First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus Gas a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend： [0001] [1211] [1010] [1011]EEEE〉〉〉 . The shear moduli of Re2N within the （0001） basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K.

Effect of hot working on microstructure and mechanical properties of TC11/Ti_2AlNb dual-alloy joint welded by electron beam welding process

The influence of hot working on the microstructures of TC11/Ti2 Al Nb dual-alloy joints welded by electron beam welding(EBW) process was investigated. The tensile tests were performed at room temperature for specimens before and after thermal exposure. The results show that the fusion zone of TC11/Ti2 Al Nb dual-alloy joint welded by EBW is mainly composed of β phase. After deformation and heat treatment, the grain boundaries of the as-cast alloy are broken and the fusion zone mainly consists of β, α2and α phases. The fusion zone performs poor property in the tensile test. Specimens before and after thermal exposure all fail in this area under different deformation conditions. The ultimate tensile strength of specimens after heat treatment is up to 1190 MPa at room temperature. The joints by water quenching after deformation have better plasticity with an elongation up to 4.4%. After thermal exposure at 500 °C for 100 h, the tensile strength of the specimen slightly rises while the ductility changes a little. SEM observation shows that the fracture mechanism is predominantly transgranular under different deformation conditions.