纯铜[0 1 1]倾侧型非共格∑3晶界结构稳定性分子动力学模拟研究

有研究表明, 非共格∑₃晶界的行为在中低层错能面心立方金属晶界 特征分布演化中发挥着重要作用. 为了掌握不同界面匹配的非共格∑₃晶界的特性, 本文利用分子动力学(MD)模拟方法首先研究了纯铜的[0 1 1]倾侧型 非共格∑₃晶界在700–1100 K温度范围内和常压下的结构稳定性. MD模拟采用原子间相互作用长程经验多体势, 步长为5×10^-15 s. 模拟结果表明: 所研究的五个非共格∑₃晶界, 其结构稳定性存在很大差异, 其一般规律是, 与(1 1 1)/(1 1 1)共格孪晶界之间的夹角(Φ角)越小, 晶界匹配值越大, 则非共格∑₃晶界越稳定; 反之亦然. Φ角最小的 (2 5 5)/(2 1 1)非共格∑₃晶界较稳定, 在退火过程中几乎不发生变化. 随着Φ角的增大, 非共格∑₃晶界不再稳定, 这类晶界会通过Miller指数较高一侧晶体每三层原子面合并为一层原子面 (或Miller指数较低一侧晶体每一层原子面分解为三层原子面)的机理 转变为亚稳的“台阶”状晶界, 台阶面部分地处于精确的能量极低 的{111}/{111}共格孪晶界上; 当提高温度退火时, 这种“台阶”状晶界最终会全部转变成稳定平直的{111}/{111}共格孪晶界. 关键词： 纯铜 ∑₃晶界')" href="#">非共格∑₃晶界 分子动力学模拟     

二维反铁磁Heisenberg模型(s=1/2)的低能性质研究

利用一种有效的Monte Carlo簇团迭代方法进行了关于二维反铁磁Heisenberg量子模型的数值研究。比较手征微扰理论的有关解析结果,在有限温度和有限体积下精确地确定了该系统的重要低能参数:基态能量密度e_o=-0.6693(1)J/a²,参差磁化强度M_s=0.3076(4)/a²,自旋波速度?c=1.68(1)Ja和自旋块度(spin stiffness)ρ_s=0.185(5)J。计算结果与 关键词：     

电极过程自由基中间体的ESR研究——取代苯基重氮盐的电解还原

本文用自由基捕捉剂苯亚甲基叔丁基氮氧化物(PBN)与ESR相结合的方法研究了十种取代苯基重氮盐RC₆H₄N₂⁺BF₄^-(R=F,Cl,Br,NO₂,OCH₃及CH₃)在乙腈中电解还原产生的活泼自由基。结果表明:1.RC₆H₄N₂⁺BF₄^-电解还原时产生RC₆H₄自由基,并能被捕捉剂PBN所捕捉,以形成稳定的自由基加合物[RC₆H₄-PBN]^·。2.由[RC₆H₄-PBN]^·ESR谱的超精细裂分常数算出的二面角θ_β值大小与处于不同位置的给定取代基R的关系为:θ_β(O-R) < θ_β(m-R) < θ_β(P-R)     

Rare Decay B_c → D_s *μ~+ μ~- in a Family Non-Universal Z′ Model

Using the form factors calculated in the three-point QCD sum rules, we calculate the new physics contributions to the physical observables of B c → Ds* μ+ μ decay in a family non-universal Z′ model. Under the consideration of three cases of the new physics parameters, we find that: (a) the Z′ boson can provide large contributions to the differential decay rates; (b) the forward-backward asymmetry (FBA) can be increased by about 47%, 38%, and 110% at most in S1, S2, and extreme limit values (ELV), respectively. In addition, the zero crossing can be shifted in all the cases; (c) when s 0.08, the value of P L can be changed from 1 in the Standard Model (SM) to 0.5 in S1, 0.6 in S2, and 0 in extreme limit values, respectively; (d) the new physics corrections to P T will decrease the SM prediction about 25% for the cases of S1     

Spin fluctuations of Y(Mn1−xAlx)2 and Y1−xScxMn2

The thermal expansion and low temperature and low temperature specific heat were measured for Y_1−xScxMn2. The results are discussed in terms of spin fluctuations and compared with those of Y(Mn_1−xAl_x)₂, which show al local moment character. It is revealed that Y_1−xSc_xMn₂ is a typical nearly antiferromagnet in which giant spin fluctuations are thermally excited.     

14N核四极共振自旋系统自旋-晶格弛豫时间的测量

¹⁴N核四极共振自旋系统的自旋-晶格弛豫是一种双指数弛豫。本文介绍了¹⁴N核四极共振自旋系统的自旋-晶格弛豫时间的3种测量方法,利用可变多面体方法对实验数据进行拟合,获得了¹⁴N核四极共振自旋系统的自旋-晶格弛豫时间T_1s和T₁₁,对有关文献中关于核四极共振弛豫时间的测量的3个观点提出了质疑。     

分子间多量子相干横向弛豫时间(和自扩散系数)测量的参数优化和数据处理方法

针对测量横向弛豫时间T₂的CPMG脉冲序列和我们所设计的可同时测量高极化单组份单 峰核自旋体系n阶分子间多量子相干横向弛豫时间T_2,n和自扩散系数D_n的改进的CRAZED脉冲序列,分析了影响测量T₂、T_2,n（或D_n）的各种因素,并着重从技术方面讨论了准确测量T_2,n和D_n的实验参数优化和实验数据处理方法.     

高Tc超导体的反铁磁理论计算

考虑到高T_c超导材料层状桔构特点,从三维各向异性Hubbard模型出发,在大U时导出了自旋波线性近似下的有效哈密顿量。利用格林函数运动方程技术,计算了系统的子晶格磁化强度、内能、比热、平行磁化率和垂直磁化率等物理量。结果表明,层间和层内反铁磁耦合强度之比δ=J_⊥/J对这些物理量有重要影响。在低温T?2J(2+δ)/k_B下,确定了特征温度T₀=2J(2δ(2+δ))^1/2/k_B,分别给出了T?T₀和T?T₀时,这些物理量的渐近表达式。 关键词：     

ZnAl2O4:Cr3+晶体4A2基态ZFS及其三角晶格畸变研究

用对角化哈密顿矩阵的方法,借助New man晶场叠加模型,研究了ZnAl₂O₄:Cr³⁺晶体的基态零场分裂(ZFS)及其电子光谱,理论结果与实验一致.定量研究表明,掺杂晶体ZnAl₂O₄:Cr³⁺中,络离子(CrO₆)^9-局域结构应有压缩的三角畸变(△θ=3.06°).同时指出,自旋二重态对⁴A₂基态ZFS参量b₂⁰的贡献不可忽略,而对g因子的贡献甚微.     

Reversible H2 passivation of Si ≡ Si3 interface defects in (1 1 1)Si/SiO2

K-band electron spin resonance (ESR) at 4.3 K has revealed the dipole-dipole (DD) interaction effects between [1 1 1]P_b centers (^*Si ≡ Si₃ defects with unpaired sp³ hybrid [1 1 1]) at the 2 dimensional (1 1 1)Si/SiO₂ interface. This has been enabled by the perfectly reversible H₂ passivation of P_b, which affects the defect's spin state. Sequential hydrogenation at 253–353°C and degassing treatments in high vacuum at 743–835°C allowed to vary the P_b density in the range 5 × 10¹⁰ < [P_b] (1.14 ± 0.06) × 10¹³ cm^-2. With increasing [P_b] fine structure doublets are clearly resolved. It is found that (1 1 1)Si/SiO₂ interfaces, dry thermally grown at ≈920°C, naturally comprise a ^*Si ≡ Si₃ defect density — passivated or not — of 1.14 × 10¹³ cm^-2.     

以新型原子距边矢量ν估计和预测烷烃核磁共振碳谱(13C NMR)化学位移(CSC)

系统研究了核磁共振碳谱与化学位移和规律,以及分子拓扑指数在定量[结]构[波]谱关系（QSSR）中的应用. 本文基于分子路径长度矢量p=（P₁, P₂, P, …, P_m）与分子中原子相互作用, 提出了一种新型原子距边矢量并发现它与烷烃¹³C NMR 化学位移有良好线性相关性, 回归方程及其统计参数为: CSC=aν+ap₃=∑^m_j=0a_jν_j+a₁₀p₃=a₀(ν₀₌₁)+a₁ν₁+a₂ν₂+a₃ν₃+a₄ν₄+bP₃, R>0.990, EV=94.5%, RMS<0.772, F=49.069-3513.18, 结果良好.     

氟哌酸1HNMR的测定及过渡金属离子对其影响

氟哌酸^*[即1-乙基-6-氟-4-氧-7-(1-哌嗪)-3-(1,4-二氢化喹啉甲酸]是一种广谱、安全、有效、可供口服的抗感染药。我们测定了它的¹H自旋-晶格弛豫时间T₁及其在Cr³⁺、Mn²⁺、和Fe³⁺等过渡金属离子存在下的T₁值。实验结果表明,在加入过渡金属离子前后,氟哌酸不同位¹H的T₁值发生了一定的变化。据此可揭示过渡金属离子和氟哌酸形成配合物的配位点,从而可确定所形成配合物的结构。     

Adsorption of NO on Au atoms and dimers supported on MgO(1 0 0): DFT studies

The adsorption of NO on single gold atoms and Au₂ dimers deposited on regular O²⁻ sites and neutral oxygen vacancies (F_s sites) of the MgO(1 0 0) surface have been studied by means of DFT calculations. For Au₁/MgO the adsorption of NO is stronger when the Au atom is supported on an anionic site than when it is on a F_s site, with adsorption binding energies of 1.1 and 0.5 eV, respectively. In the first case the spin density is mainly concentrated on the metal atom and protruding from the surface. In such a way, an active site against radicals such as NO is generated. On the F_s site, the presence of the vacancy delocalizes the spin into the substrate, weakening its coupling with NO. For Au₂/MgO, as this system has a closed-shell configuration, the NO molecules bonds weakly with Au₂. Regarding the N–O stretching frequencies, a very strong shift of 340–400 cm⁻¹ to lower frequencies is observed for Au₁/MgO in comparison with free NO.     

相对论平均场理论对∧,Ξ和∑超核的研究(英文)

基于相对论平均场理论,系统地研究了单∧,Ξ和∑超核,超子-核子相互作用通过拟合实验数据以及参照之前理论工作来确定。以16O为核芯,通过加入不同类型超子（∧,Ξ0,-和∑+,0,-）,比较了超子的平均势场和单粒子能级,并研究了对核芯的杂质效应。整体上看,∧和Ξ0超子在大块性质上类似;Ξ0超子平均势场最浅;库仑相互作用对于带电超子Ξ-,∑+和∑-非常重要。作为杂质,原子核中加入超子会使整个体系更束缚。然而,不同超子对原子核的半径有不同效应。此外,讨论了ωYY张量耦合,发现其对超子的能级劈裂有显著影响,甚至导致Ξ超子中出现能级反转现象。Single ∧, Ξ, and ∑ hypernuclei are systematically studied within the framework of relativistic mean-field (RMF) model with YN interactions being constrained according to the experimental data and previous theoretical efforts. By adding a hyperon to 16O, the mean-field potentials and single-particle levels for hyperons (∧, Ξ0,-, and ∑+,0,-) are compared and the impurity effects on the nuclear core are examined. In general, the ∧ and ∑0 hyperons show similar behaviors in bulk properties since both of them are electroneutral and with similar coupling constants; Ξ0 hyperon owns the shallowest mean-field potential well; and Coulomb interactions play vital roles in the charged Ξ-, ∑-, and ∑+ hyperons. As an impurity, the intruded single-hyperon makes the nuclear system more bound in most cases due to the attractive NY interaction. However, very different effects on the nucleon radii are observed for different hyperons. Besides, the effects of the ωYY tensor couplings on the spin-orbit splitting are discussed, and remarkable influences are found which even change the level ordering of Ξ hyperon.     

Two Higgs Doublet Model III and Double-Lepton Polarization Asymmetries in ∧b→∧μ+μ- Decays

Using the form factors calculated both in lattice QCD and HQET, we analyze the branching ratio, double- lepton polarization asymmetries and averaged double-lepton polarization asymmetries of ∧_b→∧μ⁺μ^- decay in the 2HDM III, respectively. Combining the experimental constrains on the 2HDM III parameters, we take two set of representative parameter spaces in our calculations. For the branching ratio of ∧_b→∧μ⁺μ^- decay, considering the uncertainties of the form factors and input parameters, we find the results of both SM and 2HDM III can satisfy the current experimental data in the framework of lattice QCD, but not in HQET. Then we calculate the double-lepton polarization asymmetries P_ij and their averaged values ij>, we find the double-lepton polarization asymmetries P_LT, P_NN, and P_TT are sensitive to the 2HDM III. However, P_LN, P_NL, P_NT, and P_TN show the opposite results. The contribution of the 2HDM III to their averaged values have similar results.     

微晶硅锗薄膜作为近红外光吸收层在硅基薄膜太阳电池中的应用

采用射频等离子体增强化学气相沉积技术,制备了具有一定晶化率不同Ge含量的氢化微晶硅锗(μcSi1-xGex:H)薄膜.通过Ⅹ射线荧光谱、拉曼光谱、X射线衍射谱、傅里叶红外谱、吸收系数谱和电导率的测试,表征了μc-Si_(1-x)Ge_x:H的材料微结构随Ge含量的演变.研究表明:提高Ge含量可以增强μc-Si_(1-x)Ge_x:H薄膜的吸收系数.将其应用到硅基薄膜太阳电池的本征层中可以有效提高电池的短路电流密度(J_(sc)).特别是在电池厚度较薄或陷光不充分的情况下,长波响应的提高会更为显著.应用ZnO衬底后,在Ge含量分别为9%和27%时,μc-Si_(1-x)Ge_x:H太阳电池的转换效率均超过了7%.最后,将μc-Si_(1-x)Ge_x:H太阳电池应用在双结叠层太阳电池的底电池中,发现μc-Si_(0.73)Ge_(0.27):H底电池在厚度为800 nm时即可得到比1700 nm厚微晶硅(μc-Si:H)底电池更高的长波响应.以上结果体现μc-Si_(1-x)Ge_x:H太阳电池作为高效近红外光吸收层,在硅基薄膜太阳电池中应用的前景.     

Λc重子谱疑难(英文)

Λ_c+重子家族存在一个疑难,也就是重夸克有效理论预言的轨道角动量为L=2的多重态中JP=3/2+的态在实验上是缺失的,而且已发现的Λ_c（2765）+和Λ_c（2940）+的JP量子数仍然未知。在本工作中,我们使用双夸克图像计算了重子的质量,研究了Λ_c（2765）+和Λ_c（2940）+的可能归类以及仍缺失的具有L=2和JP=3/2+量子数的Λ_c+态,进而指出Λ_c（2880）+的峰结构中实际上已经包含了L=2、JP=3/2+这一缺失态,并建议Λ_c（2765）+和Λ_c（2940）+的量子数应分别为2S（1/2+）和2P（1/2-）。There is a puzzle in the Λ_c+ family, i.e., one member with JP=3/2+ is missing in a L=2 multiplet which the heavy quark effective theory predicts, and JP's of Λ_c(2765)+ and Λ_c(2940)+ are unknown. Using a light diquark picture to calculate baryon masses, we study possible assignments of two Λ_c's with unknown JP and the missing Λ_c+ with 3/2+ for L=2, and we find the most probable possibility that the peak corresponding to Λ_c(2880)+ actually includes a missing member with spin 3/2+ for L=2 and that quantum numbers of Λ_c(2765)+ and Λ_c(2940)+ are 2S(1/2+) and 2P (1/2-), respectively.     

THE APPLICATION OF HIGH RESOLUTION SOLID STATE NMR IN ADSORPTION SYSTEMS

High resolution solid state NMR techniques(such as MAS,CP/MAS andCRAMPS)were employed to study the nature of organic molecules adsorbed onporous solids. A magic angle spinning system was achieved for sealed samples with a spinning speed from 2KHz to 4.2KHz.Using this technique,high resolution ~1HMAS spectra of organic molecules and H_2S adsorbed on charcoal were obtained.EXperimental results suggest that for high coverage of adsorbed organic molecules,the spectral lines were resolved very well.But for low coverage,the spectrallines could not be separated completely.As the organic molecules condensed in     

异植物醇中ABX体系耦合常数相对符号的测定

本文分别用双共振选择性自旋去耦、双共振自旋搔动方法判定异植物醇中ABX体系耦合常数的相对符号为同号。阐明了用这两种双共振方法如何从实测谱图获得能级简图,进而判定ABX体系耦合常数相对符号巧妙的方法。     

Selection of pulse sequences producing maximum tissue contrast in magnetic resonance imaging

The importance of spin density [N(H)] and spin-lattice (T₁) and spin-spin (T₂) relaxation in the characterization of tissue by nuclear magnetic resonance (NMR) is clearly recognized. This work considers which optimized pulse sequences provide the best tissue discrimination between a given pair of tissues. The effects of tissue spin density and machine-imposed minimum rephasing echo times (TE_MIN) for achieving maximum signal tissue contrast are discussed. A long TE_MIN sacrifices T₁-dependent contrast in saturation recovery (SR) and inversion recovery (IR) pulse sequences so that spin-echo (SE) becomes the optimum sequence to provide tissue contrast, due to T₂ relaxation. Pulse sequences providing superior performance may be selected based on spin density and T₁ and T₂ ratios for a given pair of tissues. Selection of the preferred pulse sequence and interpulse delay times to produce maximum tissue contrast is strongly dependent on knowledge of tissue spin densities as well as T₁ and T₂ characteristics. As the spin density ratio increases, IR replaces SR as the preferred sequence and SE replaces IR and SR as the pulse sequence providing superior contrast. To select the optimal pulse sequence and interpulse delay times, an accurate knowledge of tissue spin density, T₁ and T₂ must be known for each tissue.