铌锌酸铅-钛酸铅薄层中Lamb波模式的交叉特性

以[001]_c和[011]_c极化的铌锌酸铅-钛酸铅晶体为研究对象, 利用子波理论对其无限大自由薄层中传播的Lamb波的色散及模式交叉特性进行了研究. 发现只有[001]_c极化的晶体中的对称与反对称模式Lamb波之间出现了多次交叉, 并且变化规律与铌镁酸铅-钛酸铅的情形相同. Lamb波的A₀和S₀模式的交叉是由准纵向剪切波慢度曲线的多值关系引起的, 此时其x₃方向的波数在一定范围内存在一对非纯虚数的复共轭根. 利用此结论推导出A₀和S₀模式交叉时弹性常数需要满足的条件, 为判断正交、四方对称性晶体中Lamb波的A₀和S₀模式是否交叉提供了一种直观、简便的方法.     

碘酸锂晶体全部电弹常数的测量

本文探讨了碘酸锂晶体(α-LiIO₃,简称LI)全部电弹常数的测试方法。以压电板厚度振动模理论,推导出LI晶体独立电弹常数计算公式。对无压电耦合的弹性常数C₁₁^E和C₆₆^E,采用了声光同步测速法进行测量。最后,测量给出了LI晶体全部电弹常数和一些机电耦合系数共52个数据。     

γ′晶体的蠕变及持久性能

本文报导了对以Ni₃Al为基的r′单晶体所做的蠕变及持久试验的结果。结果表明,r′晶体的稳态蠕变速ε_s遵从 ε_s=Cσ^mexp(-Q_c′/RT) 的关系。指数m仅和温度有关。m(850℃)=3.95,m(950℃)=3.62。对Ni₃Al,Q_c′=88kcal/g-at。合金元素Ti,Nb,W都使Q_c′升高,其中Nb的作用最大,然而W在提高蠕变强度上最有效。晶体取向对ε_s有显著影响。<111>取向的Ni₃Al晶体ε_s最低,持久寿命t_r最长。在1050℃,σ=5kg/mm²时,t_r可≥100小时,Ni₃Al单晶体也同样符合Monkman-Grant关系t_r(ε_s)^p=常数,其中p=0.82。r′晶体蠕变中的滑移系统是{111}<211>。     

电子极化对氟化钙离子晶体的弹性系数、压电系数和介电常数的影响

本文用黄昆的方法计算了电子极化对氟化钙离子晶体的弹性系数c₁₂-c₄₄的偏离的贡献,以及对静电与光学介电常数差的影响,其结果在数量级和方向上与实验结果符合。     

α-碘酸锂的介电和导电行为

在沿c轴方向(以下简称c向)加静电场的作用下,测试频率为1OkHz时,测量了α-碘酸钾的表观介电系数ε′_c和ε′_a随同号电压V₊和异号电压V_-变化的特征曲线,确定了晶体中不存在类似于半导体的肖脱基阻挡层。当静电场加在c向上后,ε′_c变化的弛豫过程,与静电场作用下中子衍射强度增加的弛豫过程相似。实验观察到,这一晶体导电的载体主要是锂离子,并近似地具有在c向上一维电导性的特点。测出了c向电阻率ρ_c与V₊和V_-的特征曲线。     

动态断裂过程的数值分析及LY-12铝的层裂

 本文从文献[1]中用于分析柱壳动态膨胀断裂过程的损伤度函数出发，将它推广到对一维应变下层裂过程的数值模拟研究。试件材料为LY-12铝，其特性方程取为含粘性的本构方程形式。数值计算结果很好地再现了实测自由面速度u_fs随时间t的变化过程，并表现出层裂强度σ_c及层裂面上的临界损伤度α_c都分别是应变率ε_c'的单调递增函数关系。σ_c~ε_c'的这种变化规律在许多文献中已屡见报道，例如可见文献[2-3]。在10⁵ s^-1~10⁶ s^-1应变率范围内，σ_c~ε_c'关系可以表示为ε_c'exp(-11.4α_c)=2 100 s^-1，这个式子可以作为一种层裂判据使用。数值计算还给出了层裂片的损伤度剖面，其形状特征与Barbee等对回收试件的细观测量结果在定性上一致。     

Using PVP/SDS Complex as a Probe to Study the Inclusion Complex of β-cyclodextrin with SDS in Aqueous Solution

利用PVP/SDS聚集体作为探针研究了水溶液中β-环糊精与SDS之间的包合作用,结果表明在含有PVP/SDS聚集体溶液的相对粘度对β-环糊精浓度作图中存在着特征浓度c_s,当β-环糊精的浓度低于c_s时,随着β-环糊精浓度的增加,溶液的相对粘度迅速下降;与此相反,当β-环糊精浓度高于c_s时,随着β-环糊精浓度的增加,溶液的相对粘度逐渐增加. 含有PVP/SDS聚集体溶液相对粘度随着β-环糊精浓度增加而迅速下降是由于β-环糊精包合了客体分子SDS,该包合作用将导致SDS分子从高分子链中脱落. β-环糊精和SDS包合比例可以由c_s计算得出,实验结果是1比1. 进一步的实验结果表明,c_s与PVP/SDS聚集体中SDS的含量有关、和PVP的含量无关,但是β-环糊精和SDS的包合比与PVP/SDS聚集体中SDS和PVP的含量皆无关.     

高压下Gd3Ga5O12晶体的弹性性能

 利用超声“脉冲回波重合法”技术,测定了立方晶体镱镓石榴石（GGG）各对称方向的超声波声速,及它们在流体静压力和单轴应力条件下,随压力的变化,计算了GGG的二阶和三阶弹性常数。它们分别是：c₁₁=3.04,c₁₂=1.31,c₄₄=0.94和c₁₁₁=-17.97,c₁₁₂=-12.86,c₁₂₃=-1.06,c₁₄₄=-2.11,c₁₆₆=-3.29,c₄₅₆=-0.94,单位是10¹¹ N/m²。根据这些数据,我们还计算了GGG晶体的德拜温度以及沿它的[001]→[111]→[110]→[100]传播的三个声学波分支（一个纵波,两个横波）的Gruneisen参数γ(p,N)的分布。     

四能级量子制冷循环

本文提出以两个qubit量子纠缠系统为工质的四能级制冷循环模型, 基于量子热力学第一定律和热纠缠概念, 分析了在循环中系统与外界交换的热量、输入功、制冷系数等热力学参数与量子纠缠之间的关系, 结果表明: 制冷系数等高线图是环状曲线, 随纠缠比r增加而非单调变化; 当相互作用常数J比较小时, 量子制冷机运行区间在c₁>c₂, 当增加J值时, 制冷机运行区间在c₁>c₂和 c₁<c₂两个区域; 最大制冷系数ε_max随J值增大而增加.     

第一原理研究铝锂金属间化合物

运用密度泛函理论系统地研究了二元铝锂金属间化合物Al₃Li、AlLi、Al₂Li₃和Al₄Li₉的结构、形成热、弹性和电子结构.通过计算四种金属间化合物的形成热,证明了金属间化合物中铝和锂之间具有强烈的化学作用. 在富锂金属间化合物中,随着锂的含量的增加,金属间化合物热力学稳定性呈线性减弱. 计算金属间化合物的单晶弹性常数可以得出四种金属间化合物都是机械稳定的. 运用Voigt-Reuss-Hil     

Vacancies effect on the mechanical properties in B2 FeAl intermetallic by the first-principles study

ABSTRACT

The geometric structures, electronic and mechanical properties of the high vacancy concentration intermetallic FeAl (experimental value: 3.3 at.% at 1451?K) were investigated by first-principles calculations based on density functional theory. The FeAl structures of different vacancy concentration with minimum energy were addressed, which shows that vacancies of iron (V_Fe) are more favourable and tend to gather together. For mechanical properties, both Young's modulus and elastic constants show an overall downward trend as vacancy concentration increases, but increase abnormally with the vacancy concentration ranging from 3.7 at.% to 5.6 at.%. All can be explained by the strength of Al–Fe bond, in other words, the Al–Fe interaction. Interestingly enough, intermetallic FeAl shows a transfer from the brittle manner to ductile manner, which also behaves as an important feature of FeAl in experiments. All the mechanical properties agree well with experimental data, indicating the reasonable vacancy model of FeAl intermetallic.     

Explanation of atomic displacement around lattice vacancies in diamond based on electron delocalization

The relationship between unpaired electron delocalization and nearest-neighbor atomic relaxations in the vacancies of diamond has been determined in order to understand the microscopic reason behind the neighboring atomic relaxation. The Density Functional Theory (DFT) cluster method is applied to calculate the single-electron wavefunction of the vacancy in different charge states. Depending on the charge and spin state of the vacancies, at outward relaxations, 84-90% of the unpaired electron densities are localized on the first neighboring atoms. The calculated spin localizations on the first neighboring atoms in the ground state of the negatively charged vacancy and in the spin quintet excited state of the neutral vacancy are in good agreement with Electron Paramagnetic Resonance (EPR) measurements. The calculated spin localization of the positively charged vacancy contrasts with the tentative assignment of the NIRIM-3 EPR signal to this center in (p-type) semiconductor diamond. The sign of the lattice relaxation in the diamond vacancy is explained based on the effect of electron delocalization on nearest-neighbor ion-ion screening, and also its effect on the bond length of neighboring atoms.     

Dielektrische Relaxationen und Kristallwasserhaushalt des Seignettesalzes

Various dispersions of the dielectric permittivity of Rochelle Salt, which are caused by crystal imperfections, are known to occur at low frequencies. On the other hand some properties of Rochelle Salt point out that at room temperature rather high concentrations of crystal water defects are present. Therefore the dependence of the relaxation strengths on the content of crystal water is investigated in the case of two different dispersions. One of them shows no connection with the stoichiometry as far as the water of crystallization is concerned, whereas the relaxation strength of the other decreases by about two decades, if the relative humidity, at which the crystals are stored, is increased from 9 to 54 per cent. This dependence is explained quantitatively by concentration changes of water vacancies in the lattice. The energy of activation of the corresponding dielectric relaxation and the energy necessary to create a water vacancy are determined as 0.5 eV.     

First-principles calculation of defect formation energy in chalcopyrite-type CuInSe2, CuGaSe2 and CuAlSe2

In order to quantitatively evaluate the formation energies of Cu, In/Ga/Al and Se vacancies in chalcopyrite-type CuInSe₂ (CIS), CuGaSe₂ (CGS) and CuAlSe₂ (CAS), first-principles pseudopotential calculations using plane-wave basis functions were performed. All calculations were performed using a supercell with 64 atoms, which was eight times greater than the number of atoms in a primitive cell with eight atoms. The formation energies of point defects were calculated as a function of the atomic chemical potentials of constituent elements. Atomic arrangements around the vacancy were optimized allowing relaxation of the first- and second-nearest-neighbor atoms of the vacancy. The obtained results were as follows: (1) the formation energy of Cu vacancy was smaller than those of the other vacancies in CIS, CGS and CAS. Under the Cu-poor condition, the formation energy of Cu vacancy in CIS was lowest among those in them; (2) the formation energy of Se vacancy in CIS was relatively lower than those in CGS and CAS; (3) the formation energy of (2V_Cu+In_Cu) pair in CIS was greatly dependent on the chemical potential of the constituent elements, i.e. Cu, In and Se. On the other hand, the formation energies of (2V_Cu+Ga_Cu) in CGS and (2V_Cu+Al_Cu) in CAS were not largely dependent on the chemical potential of the constituent elements. Under the Cu-poor condition, the formation energy of (2V_Cu+In_Cu) pair in CIS was much lower than those of (2V_Cu+Ga_Cu) in CGS and (2V_Cu+Al_Cu) in CAS.     

用赝势方法计算简单金属的弹性常数

本文利用单参数Heine-Abarenkov模型势及Hubbard-Sham介电函数计算了七种简单金属(Li,Na,K,Rb,Cs,Al和Pb)的二阶与三阶弹性常数,两个可调参数用零温零压下晶体的弹性常数C₄₄与晶格常数的实验值来确定,计算结果与实验值或其他作者的理论计算值符合得比较好,尤其是Al的三阶弹性常数,本文的计算结果比其他作者的计算结果更接近于实验值。 关键词：     

The influence of oxygen vacancies on the electronic and magnetic properties of perovskite-like SrFeO3-x

The electronic, magnetic properties and lattice relaxations of oxygen-deficient cubic strontium ferrite, SrFeO_2.875, in ferromagnetic configuration are studied by means of the density functional theory using LCAO basis (SIESTA code) calculations. It is shown that Fe and Sr atoms are displaced from oxygen vacancies while oxygen anions are attracted to the vacancies. The DOS distributions, magnetic moments and atomic effective charges are analyzed in comparison with vacancy free SrFeO₃; these parameters are found to change weakly with appearance of oxygen vacancies, in contrast to conventional ionic picture. Some strengthening of Fe-O covalent bonds in the vicinity of the oxygen vacancy is found. The formation energy of oxygen vacancies and divacancies are evaluated.     

LiF中空位形成能的第一性原理计算

采用平面波展开和基于密度泛函理论框架下的第一性原理赝势法,计算了102GPa下LiF化合物中Li空位和F空位的形成能及空间周围的原子弛豫,讨论了空位形成时电荷密度的重新分布,相应的电子态密度以及能带结构等性质.结果表明:LiF晶体中F空位的形成能比大于Li空位的形成能;F空位对LiF晶体的电子结构等性质的影响要比Li空位的大.     

LiF中空位形成能的第一性原理计算

采用平面波展开和基于密度泛函理论框架下的第一性原理赝势法,计算了102GPa下LiF化合物中Li空位和F空位的形成能及空间周围的原子弛豫,讨论了空位形成时电荷密度的重新分布,相应的电子态密度以及能带结构等性质.结果表明:LiF晶体中F空位的形成能比大于Li空位的形成能;F空位对LiF晶体的电子结构等性质的影响要比Li空位的大.     

NMR study of pure and doped β-LiAl

The NMR spin-lattice relaxation time, T_I, has been measured as a function of temperature for both ⁷Li and ²⁷Al in pure and doped β-LiAl alloys. Compositions with ⁷Li concentration in the range 48.3–54.5% and doping in the form Li₅₀Al_50?xM_x, where M = Ag or In, were studied. The relaxation rates T₁^?1 for the ²⁷Li and the ²⁷Al resonances were found to be peaked functions of temperature with the maxima for ⁷Li appearing at composition dependent temperatures. The ²⁷Al maxima always appeared at a lower temperature, independent of composition, and the ²⁷Al maximum relaxation rate was a strong function of composition in contrast with ⁷Li where the maximum rate was only weakly dependent on composition. The principle relaxation mechanisms are identified as dipole-dipole coupling in the ⁷Li and coupling of the ²⁷Al quadrupole moment to electric field gradients. The temperature dependence of these rates is attributed to the thermally activated diffusion of vacancies of a non-thermal origin in the Li sub-lattice. These vacancies are also responsible for the fluctuating electric field gradients. The results have been analyzed to give the Li diffusion coefficients with associated activation energies and estimates of the vacancy concentration as functions of alloy composition.