Predictions of pressure-induced structural transition,mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics:ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

扫描质子微探针质子束刻写

质子束刻写技术利用MeV能量的聚焦质子束对抗蚀剂材料直接刻写m甚至nm尺度微结构。研究了质子束刻写中抗蚀剂胶层样品厚度与涂层机旋转速度的关系以及曝光对抗蚀剂的影响,解决了质子束刻写中抗蚀剂厚胶层样品的制备、固化、显影等技术问题,利用扫描质子微探针系统,在正型抗蚀剂胶层上刻写出m尺度的海宝图形、 双矩形结构,在负型抗蚀剂上刻写出m尺度的平行线条、十字形微结构。     

Modal analysis of AC quadrupole magnet system for CSNS/RCS

The quadrupole magnet of the China Spallation Neutron Source (CSNS) Rapid-cycling Synchrotron (RCS) is operated at a 25 Hz sinusoidal alternating current which causes severe vibration. The vibration will influence the long-term safety and reliable operation of the quadrupole magnet. By taking the quadrupole magnet and girder as specific model system, a method for analyzing and studying the dynamic characteristic of the system is put forward by combining theoretical calculation with experimental testing. The theoretical modal analysis results coincide with the experimental testing results. It shows that the dynamic characteristic parameters of the structure can be obtained by modal analysis which will provide a theoretical basis for the further study and the magnet girder optimal design of CSNS/RCS.     

聚丙烯酸丁酯／蓖麻油聚氨酯SEN的研究（Ⅱ）：全SEN

聚丙烯酸丁酯(PnBA)/蓖麻油聚氨酯(COPU)半SEN(Semi-Simultaneous Elastomer Net-work)中,PnBA为线形分子,两组分间只能形成“蛇笼式”的互穿和缠结.这种缠结在外力作用下易脱开,组分间相容性虽较简单混合有所改善,但不甚显著,在某些组分比之下,力学性能也较差.全SEN中两组分均为交联结构,会产生一部分环套式的永久性缠结.只要不发生化学键断裂,这种网间缠结便不能脱开,它将对全SEN的形态、性能及组分间相容性产生较大的影响.     

First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni 2 MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni 2 MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.     

用耦合簇方法及相关一致基研究PH2(X2B1)自由基的解析势能函数

利用耦合簇方法和Dunning等提出的系列相关一致基对PH2自由基的基态结构进行优化,并使用优选出的cc-pV5Z基组对其进行频率计算.结果表明,平衡核间距RP-H=0.14185 nm,键角αHPH=91.8624°,离解能De(HP-H)=3.483 eV,对称伸缩振动频率ν1(a1)=2399.9781cm-1,弯曲振动频率ν2(a1)=1128.4213 cm-1,反对称伸缩振动频率ν3(b2)=2407.8374 cm-1.在此基础上采用多体项展式理论导出了PH2自由基的解析势能函数,其等值势能图准确再现了PH2自由基分子的平衡结构特征和动力学特征.     

击靶电子束物理的解析模型

把聚焦到直径约2mm的kA级高能电子束投射到轫致转换靶（高Z金属）上,在靶附近产生10^2MV/m级的轴向电场使靶表面向电子束内发射离子流。此反流离子形成离子聚焦通道,使电子束过聚焦。用两种解析模型求出稳态近似下电子束内的电势分布、离子电流密度、离子电荷密度、电子束中和因子以及反流离子对束聚焦的影响。     

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α-and β-Si3N4 ceramics: ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer

The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ + }_{\rm g}$ state of sodium dimer in a number of basis sets. The conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and $\omega _{\rm e}$ results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0~nm and is fitted to the analytic Murrell--Sorbie function. The spectroscopic parameters $D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ are calculated to be 0.7219~eV, 0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$, 0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational states is found when $J=0$ by solving the radial Schr\"{o}dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants ($D_{\upsilon }\, H_{\upsilon }$, $L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are reported for the first time for the first 31 vibrational states when $J=0$.     

连续支付红利的美式障碍期权定价的数值方法

本文利用显式差分格式为连续支付红利的向下触销型美式障碍期权定价.由于障碍的影响,定价模型的边值条件含有间断,故把结点设在障碍水平上,并在障碍附近的区域内运用局部网格加密技术,这样就可以得到较精确的期权价格.本文给出数值算例,验证算法的有效性,并分析障碍对期权价格的影响.