Theoretical Study on Equation of State of Porous Mo and Sn

We present a first-principles scheme to investigate the equation of state （EOS） of porous materials, based on our recently developed modified mean-field potential approach. By taking the effect of the structural parameters on the free energy into account, we calculate the total energy of materials with initial different densities and then study the EOS of porous Mo and Sn as a prototype. The calculated results are in good agreement with the experimental data available, which demonstrates that our scheme is suitable for investigating EOS of porous materials over a wide r~nge of porosities and pressures.     

Spin Polarization Properties of Na Doped Meridianal Tris（8-Hydroxyquinoline） Aluminum Studied by First Principles Calculations

We theoretically investigate the electronic structure and spin polarization properties of Na-doped meridianal tris（S-hydroxyquinoline） aluminum （Alq3） by first principles calculations. It is found that the spin density is distributed mainly in the Alq3 part in the Alq3：Na complex. Electron charge transfer takes place from the Na atom to the Alq3 molecule, which induces asymmetric changing of the molecule bond lengths, thus the spin density distribution becomes asymmetric. Spin polarization of the complex originates from the preferable filling of the spin-split nitrogen and carbon p-orbitals because of the different bond length changes of the Aiq3 molecule upon Na doping.     

Role of Oxygen Vacancy Arrangement on the Formation of a Conductive Filament in a ZnO Thin Film

We perform first-principles calculations for ZnO thin films with oxygen vacancy defects. The densities of states, partial atomic densities of states, charge density differences and atomic populations are presented. We show that the SET process, i.e., from a high resistive state to a low resistive state, is attributable to the aggregation and regular arrangement of the oxygen vacancies, which causes the formation of conductive filaments and leads to the low resistive state of the system.     

Enhancing visible-light photocatalytic activity of α-Bi2O3 via non-metal N and S doping

In recent years, some important research indicated that the visible-light activity of photocatalysts could be enhanced via incorporating p-block non-metal elements into the lattice. In this paper, we investigated the electronic structures of pure and different non-metal （C, N, S, F, Cl, and Br） doped α-Bi2O3 using first-principles calculations based on the density functional theory. The band structures, the electronic densities of states, and the effective masses of electrons and holes for doped α-Bi2O3 were obtained and analyzed. The N and S dopings narrowed the band gap and reduced the effective mass of the carriers, which are beneficial for the photocatalytic performance. The theoretical predication was further confirmed by the experimental results.     

“强光一号”等离子体开关及负载稳定性分析

"强光一号"等离子体断路开关(POS)及负载二极管系统工作性能不够稳定,通过分析数据指出POS等离子体源参数差异性是导致系统不稳定的主要原因。POS等离子体源参数重复性测量结果表明,在开关断路时刻等离子体源瞬时发射等离子体密度重复性极差在10%左右,而开关区间累积等离子体密度极差超过100%。开关区间累积等离子体密度和阴极重粒子发射会对POS断路性能产生显著影响。计算表明开关区间累积等离子体密度差异对POS断路电流阈值影响达到200kA,与运行数据统计结果一致;在断路电流阈值相同的条件下,阴极物质逸出对二极管电压影响显著,MCNP程序计算结果表明,产生辐射剂量差别可以达到80%,与统计数据相当。     

海底介质的声学特性研究

海底作为声波在水中传播的下边界,其声学特性对水中声场分布的影响巨大。在近60年的研究中,海底沉积物的声学特性建模研究已取得众多成果,然而这些成果还远远不能满足现代化水声技术发展的要求。文章从基本的海底结构组成出发,在海底地声建模的基础上揭示出声波与海底的作用关系。     

谱有限元模拟正交各向异性黏弹性材料中导波传播特性

研究了导波在正交各向异性黏弹性复合板中传播的色散特性、波结构及功率流密度。基于二维平面运动方程,采用谱有限元方法得到了导波色散的特征方程。分析了正交各向异性黏弹性板中各向异性和黏性对能量速度和波结构的影响,以及基底对导波功率流密度的影响。数值研究结果表明:导波沿纤维方向传播的能量速度大,材料的黏性对速度影响较小,但会减小波结构的幅度;在高频时,基底的存在使两个基本模态的功率流密度分别集中到波导的上下表面,形成弱色散、高衰减及无色散、零衰减的表面波。数值模拟结果为导波用于复合材料定量无损检测和性能评价提供理论依据。      

ZnSe相变、电子结构的第一性原理计算

基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对闪锌矿结构(ZB)和岩盐结构(RS)的ZnSe在0—20GPa高压下的几何结构、态密度、能带结构进行了计算研究,分析了闪锌矿结构ZnSe和岩盐结构ZnSe的几何结构.在此基础上,研究了ZnSe的结构相变、弹性常数、成键情况以及相变压强下电子结构的变化机理.结果发现:通过焓相等原理得到的ZB相到RS相的相变压强为15.3GPa,而由弹性常数判据得到的相变压强为11.52GPa,但在9.5GPa左右并没有发现简单立方相的出现;在结构相变过程中,sp3轨道杂化现象并未消除,Zn原子的4s电子在RS相ZnSe的导电性中起主要贡献.     

非局域密度泛函理论表征活性炭孔径分布的改进算法

为提高由NLDFT计算值确定活性炭孔径分布(PSD)的精度,根据测得的77K氮在非石墨化碳黑BP460和椰壳活性炭K05上的吸附数据,比较了吸附空间及壁面结构采取不同假设对计算结果的影响。结果表明,常规将活性炭吸附空间近似为无限尺寸的石墨化碳黑表面构成的狭缝孔,并由Lorenz-Berthelot混合法则确定相互作用参数,计算值在较低压力区域和试验值之间的偏差明显;而将吸附壁面结构近似为非石墨化碳黑,并由表面粗糙度和石墨晶格分布的误差函数修正相互作用参数后,计算结果和试验值吻合良好。分析结果时发现,归一化方法和考虑周边吸附质分子作用的加权函数是影响NLDFT计算结果准确性的关键因素。     

基态分子波函数对N2分子在强激光场中产生高次谐波的影响

在强场近似下,利用简单的近似波函数作为分子基态最高占据轨道的波函数,研究了N2分子在强激光场中产生高次谐波的特性,并将结果与用精确的分子波函数作为基态波函数得到的结果进行了比较.结果表明.采用这两种不同的分子基态波函数得到的高次谐波在分子轴与激光偏振方向间的夹角较小时符合得很好,而在夹角较大的情况下,两者的结果差异较大.通过分析不同波函数所给出的电子密度分布,给出了产生这种差异的原因.