NiTi合金势能面的第一性原理研究

采用模守恒赝势(Lin方案)和平面波超软赝势对两种NiTi异构体超晶胞势能面进行了理论研究，结果表明：由于在绝对零度下B19′相总能量低于B2相总能量，B19′相更为稳定.对于B2相，合金化元素Au和Fe在Ni原子位处于势能面平衡点而Ni(Ni位)及位于Ti原子位的Ti，Zr 和Al并非处于平衡位置.在B19′相，Ni，Au，Fe，Ti，Zr，Al均处于势能面平衡点.NiTi合金的马氏体相变应该主要是来自Ni、Ti原子位于势能面非平衡位置所致. 关键词： 密度泛函 势能面 NiTi 合金     

Ni4Ti3沉淀相对NiTi形状记忆合金相变行为的影响

采用第二近邻修正型嵌入原子势的分子动力学方法，建立了共格沉淀相与半共格沉淀相块状/柱状模型，模拟了温度诱发相变和应力诱发相变，分析了Ni₄Ti₃沉淀相对Ni Ti形状记忆合金相变行为的影响．结果表明，Ni₄Ti₃沉淀相本征应变诱发的弹性应力场对相变中马氏体变体类型、形核位置、分布等有重要影响.在温度诱发相变时，共格沉淀相促进部分马氏体变体的形核生长，能显著提高Ni Ti超弹性形状记忆合金的马氏体相变开始温度;在应力诱发相变时，Ni₄Ti₃沉淀相使马氏体早于无沉淀相区域形核，导致了相变应力降低、抑制了马氏体解孪，减小了应力-应变曲线的滞回环.     

掺杂对Ni51.5 Mn25 Ga23.5相变行为和磁性的影响

通过往母合金Ni51.5Mn25Ga23.5掺入7种ⅣA,ⅤA和ⅥA过渡族元素得到系列掺杂合金Ni51.5Mn23M2Ga23.5.M为掺杂元素.实验结果表明,掺杂效应一般引起马氏体相变温度的下降,其中,W的掺杂是7种元素中唯一使相变温度升高的特例,且出现了中间马氏体相变.同时,在价电子浓度不变的情况下,相变更敏感于原子的尺度效应.实验发现,Ti,Zr,Hf,V四种非磁性元素的掺杂使Mn原子磁矩减小,而Nb,Ta,W三种非磁性元素的掺杂却可以明显地增大Mn原子的磁矩.在考察掺杂效应时,不能忽略马氏体相变引起的晶格变化对材料磁性的影响.     

Ni-Fe-Ga磁致形状记忆合金中间马氏体相变

采用差示扫描量热和x射线衍射技术研究Ni-Fe-Ga磁致形状记忆合金的马氏体相变行为.结 果发现,在多晶Ni565_56.5Fe190_19.0Ga245_{2 4.5}和Ni563_56.3Fe170_17.0 Ga267_26.7合金中除马氏体相变外,还观察到一次完整的、正相变和逆相 变对应出现、单 纯由温度诱发的中间马氏体相变.该中间马氏体相变与马氏体相变均为热弹性相变. 关键词： Ni-Fe-Ga 中间马氏体相变 磁致形状记忆合金     

铁磁形状记忆合金Ni52.5Mn23.5Ga24马氏体相变热滞后的研究

用相界面摩擦原理计算了Ni525Mn235Ga24单晶样品在马氏体相变过程中由于相界面摩擦所消耗的能量.计算结果表明,克服相界面摩擦所需要的能量为1314Jmol,仅占相变潜热的一小部分.另外,精细的交流磁化率测量样品的转变循环回线结果表明,相变热滞后的大小和马氏体的转变百分数成正比,从而进一步证明了热弹性马氏体相变的热滞后来源于相界面推移过程中的摩擦 关键词： 马氏体相变 Ni2MnGa     

Ni2MnGa单晶马氏体相变过程摩擦耗能的热动力学计算

根据相界面摩擦原理 ,在推导出计算Ni2 MnGa系统热动力学参量的一般表示式的基础上 ,结合马氏体相变温度分别在室温以下、室温附近、室温以上三种非正配分比Ni2 MnGa单晶自发相变应变和交流磁化率随温度变化的测量结果 ,计算了三种样品马氏体相变过程中界面摩擦所消耗的能量 .结果进一步表明正是相变过程中的界面摩擦导致了相变的热滞后 ,而三种样品马氏体相变过程的摩擦耗能和相变热滞后存在较大差别的原因在于三种样品马氏体相变生成物具有不同的结构     

Ni-Mn杂化对Mn_(50)Ni_(41-x)Sn_9Cu_x合金中马氏体相变温度和马氏体相磁性的影响

研究了Ni-Mn杂化对Mn_(50)Ni_(41-x)Sn_9Cu_x合金马氏体相变温度和马氏体相磁性的影响.研究表明:在Mn_(50)Ni_(41-x)Sn_9Cu_x(x=0,1,3,5)合金中,随着Cu含量增加,马氏体相变温度和居里温度均降低;自发交换偏置场也随着Cu含量的增加从1182 Oe(1 Oe=79.5775 A/m)降低到0 Oe.马氏体相变温度和马氏体相磁性的变化归因于掺杂Cu削弱了体系中Ni 3d eg与Mn 3d之间的杂化.     

掺杂对Ni51.5Mn25Ga23.5相变行为和磁性的影响

通过往母合金Ni_51.5Mn₂₅Ga_23.5掺入7种IVA, VA和VIA 过渡族元素得到系列掺杂合金Ni_51.5Mn₂₃M₂Ga_{23 .5}.M为掺杂元素.实验结果表明，掺杂效应一般引起马氏体相变温度的下降，其中，W 的掺杂是7种元素中唯一使相变温度升高的特例，且出现了中间马氏体相变.同时，在价电子 浓度不变的情况下，相变更敏感于原子的尺度效应.实验发现，Ti，Zr，Hf，V四种非磁性元 素的掺杂使Mn原子磁矩减小，而Nb，Ta，W三种非磁性元素的掺杂却可以明显地增大Mn原子 的磁矩.在考察掺杂效应时，不能忽略马氏体相变引起的晶格变化对材料磁性的影响. 关键词： NiMnGa 掺杂 马氏体相变 磁性     

哈斯勒合金Ni45Co5Mn37In13的磁场诱导马氏体相变和反磁热效应研究

通过结构和磁性测量,对Ni45Co5Mn37In13多晶样品的马氏体相变性质进行了系统研究,发现Co原子的间隙掺杂能够提高三元合金奥氏体相与马氏体相之间的磁化强度差异(ΔM).以此为基础,结合基本热力学理论,总结了计算驱动完整马氏体相变所对应临界磁场在热力学上的一般表达式,并结合Ni45Co5Mn37In13的实验结果对该表达式进行了基本讨论,充分证明了磁场诱导马氏体相变不仅与该类合金两相之间的ΔM有关,而且还依赖于合金在相变过程的温度跨度与热滞后.此外,计算了Ni45Co5Mn37In13合金在磁场诱导马氏体相变过程中的反磁热效应.结果表明,该合金的饱和等温熵变约为27J/kg K.而且保持在一个非常宽的温度跨度内,以至于样品在50kOe磁场改变下的磁制冷量已经达到了约340J/kg.     

内应力对铁磁性形状记忆合金Ni-Mn-Ga马氏体相变路径的影响

在单晶样品Ni52Mn245Ga235中观察到了单纯由温度诱发的完全的热弹性中间马氏体相变,测定了母相和中间马氏体相的晶体结构和晶格参数.通过对研磨成不同晶粒度大小的单晶样品的研究,发现晶粒度小于50μm时,由于机械研磨引入的内应力可以使中间马氏体相变消失.但这种引入的内应力并不引起马氏体相变温度的明显改变.计算了不同晶粒度大小的样品由于机械研磨引起的微观应变和引入的微观内应力.分析指出,马氏体相变路径的选取与机械研磨引入的内应力大小密切相关. 关键词： Ni52Mn245Ga235 中间马氏体相变     

Entanglement measures of a new type pseudo-pure state in accelerated frames

In this work we analyze the characteristics of quantum entanglement of the Dirac field in noninertial reference frames in the context of a new type pseudo-pure state, which is composed of the Bell states. This will help us to understand the relationship between the relativity and quantum information theory. Some states will be changed from entangled states into separable ones around the critical value F = 1/4, but there is no such a critical value for the variable y related to acceleration a. We find that the negativity N_ABI (ρ^TA_ABI) increases with F but decreases with the variable y, while the variation of the negativity N_BIBII(ρ^TA_ABI) is opposite to that of the negativity N_ABI (ρ^TA_ABI). We also study the von Neumann entropies S(ρ_ABI) and S(ρ_BIBII). We find that the S(ρ_ABI) increases with variable y but S(ρ_BIBII) is independent of it. However, both S(ρ_ABI) and S(ρ_BIBII) first decreases with F and then increases with it. The concurrences C(ρ_ABI) and C(ρ_BIBII) are also discussed. We find that the former decreases with y while the latter increases with y but both of them first increase with F and then decrease with it.     

稠苯芳杂环及其烷基质子化学位移的计算

本文提出了予测稠苯芳杂环及其烷基链上质子化学位移的计算方法。 将稠苯芳杂环化合物用凯库勒式表示,计算式为为需考虑的苯环内的乙烯基效应。σ_mi,ci为各苯环的环流效应。σ_1,Hc为各芳杂环的屏蔽效应,对杂环上质子它就是该单独芳杂环上相应质子的δ值,对苯环上质子要将它分解为各结构因素的效应,即:σ_1,He=(1/2)^d-1δ_x=y(或σ_z)+σ_c-c·σ_m,H. σ_x-y与σ_z为杂原子或其基团的屏蔽效应,σ_c=c为存在于芳杂环中的乙烯基的效应,σ_m,Hc为芳杂环的环流效应,d为对不同质子所考虑的键数。有取代基时需考虑取代基的效应。计算环上烷基质子的公式为:δ=σ_p,CH3+ασ_c,CH3+βσ_t,CH3+σ_l,G σ_l,G为稠苯芳杂环基的某级效应。     

Entropy of planar random surfaces on the lattice

We study planar random surfaces on a hypercubic lattice in two and three dimensions by Monte Carlo techniques. Our data are consistent with the formula n₀(A;C) A^b₀A, where n₀(A;C) is the number of planar random surfaces with area A and boundary C. We find b₀ = −1.4 ± 0.2, = 5.31 ± 0.03 (for d = 2) and b₀ = −1.5 ± 0.2, = 7.13 ± 0.05 (for d = 3). The values of b₀ disagree with those obtained from the Polyakov string model.     

First-principles calculation of the structural,electronic, elastic,and optical properties of sulfur-doping ε-GaSe crystal

The structural,electronic,mechanical properties,and frequency-dependent refractive indexes of GaSe_(1-x)S_x(x=0,0.25,and 1) are studied by using the first-principles pseudopotential method within density functional theory.The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe_(1-x)S_x(x=0,0.25,and 1).Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C_(11) and C_(66).Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of e-GaSe with S.The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S_(Se),rather than interlayer force,is a key factor influencing the electronic exciton energy of the layer semiconductor.The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.     

C掺杂Mn3Ge的电子结构和磁性

采用第一性原理计算方法研究C掺杂对Mn₃Ge的影响.对Mn_3-xGeC_x的晶体结构进行几何优化,发现C原子最稳定的掺杂位置在正八面体的中心位置.研究其电子结构和总磁矩随C掺杂量的变化,发现总磁矩随着C浓度的增加先减小后增大,其中Mn₃GeC_0.4总磁矩接近零,可以实现完全的磁性补偿.研究Mn₃GeC_0.4多层膜的磁性,给出总磁矩接近零的Mn₃GeC_0.4多层膜结构,为Mn₃Ge的实际应用提供参考.     

Phase transitions in the superionic protonic conductor CsHSeO4 investigated by Brillouin spectroscopy

A Brillouin investigation in CsHSeO₄ has been performed over the temperature range 20–165 °C which includes two phase transitions, in particular the transition to the superionic phase near T_s = 129 °C. We observed strong discontinuities for elastic constants C₁₁, C₂₂ and C₃₃ at T_s and a broadening of the Brillouin lines above T_s. The results are discussed on the basis of a linear coupling between strains and mobile protons.     

The effect of fluorocarbon gases on sonoluminescence: a failure of the electrical hypothesis

Ultrasonic irradiation of solutions containing volatile organometallic complexes results in intense emission from excited-state metal atoms. We have determined the effect of dissolved gases (Xe, Kr, Ar, Ne, He, CF₄, C₂F₆, CO, N₂) on the intensity of the sonoluminescence resulting from ultrasonic irradiation of silicone oil solutions of Cr(CO)₆. This provides a well-defined, spectrally resolved probe of sonoluminescence with emission resulting from a single species, the chromium atom excited states. As predicted by the hot-spot, thermal mechanisms of sonoluminescence, the intensity of excited-state Cr emission decreases with increasing thermal conductivity of the noble gases. The intensity of sonoluminescence increases with increasing γ (i.e. C_p/C_v), which is also in accord with a thermal mechanism. Sonoluminescence is substantially diminished by the addition of even small amounts (≈ 1%) of CF₄ or C₂F₆, even though they are capable of supporting electrical discharge. This is in agreement with a thermal mechanism, but is in direct conflict with electrical theories of sonoluminescence.     

Co含量对Fe3Si合金磁学性能的影响

采用基于密度泛函理论（DFT）的赝势平面波法,对过渡金属Co掺杂Fe₃Si进行几何结构优化,计算Co含量对Fe₃Si合金磁学性质的影响.研究表明：Fe_3-xCo_xSi的磁性主要来源于过渡金属元素Fe和Co,并且相对于A、C位的Fe和Co原子,B位Fe的原子磁矩较大;在0≤x≤0.75范围内,随着Co含量的增大,Fe_3-xCo_xSi的总磁矩缓慢减小,在0.75≤x≤1.5时,其总磁矩迅速地增大;A、C位Fe原子的磁矩和合金总磁矩的变化趋势相同,Co原子的磁矩随着Co含量的增大缓慢地增大,原子的磁矩变化与自旋向上和向下方向的电荷转移有关.     

特殊构型Si_2N_2分子团簇电致激发特性的密度泛函理论研究

以在可见光区有吸收峰的Cs构型的Si2N2分子团簇为研究对象,利用密度泛函B3LYP方法,在aug-ccpVTZ基组水平下优化得到了处于不同外电场中的Si2N2分子团簇的稳定结构.分析发现:在不同的外电场中,Si2N2分子构型对称性没有发生改变,均为Cs对称性,且都有6种振动模式;随着外电场强度的逐渐增大,Si2N2分子振动频率较低的前三种振动模式的频率略有减小,而后三种振动模式的频率逐渐增加;随着外电场强度的逐渐增大,在一定电场范围内最高占据分子轨道与最低空分子轨道的能隙值出现振荡,之后能隙值随着外电场强度的增大而减小.在此基础上,采用含时密度泛函TD-B3LYP方法研究了外电场对Si2N2分子吸收谱的影响规律.计算得到的吸收谱范围在紫外-可见光区,这与实验值相符合.随着外电场强度的逐渐增大,在可见光区吸收谱发生红移,最大跃迁振子强度逐渐增大.结果表明,施加外电场有利于Si2N2分子在可见光区的吸收,也有利于操控分子特定激发态的电子状态,进而调节相应的跃迁光谱特性,可达到获得所需特定波长的要求.     

Improved photocatalytic performance of Pd-doped ZnO

ZnO and Pd-doped ZnO photocatalysts with different molar ratio of Pd/Zn (1/100, 2/100, 3/100 and 4/100) were prepared by a sol-gel method. The photocatalysts prepared were characterized by BET surface area, X-ray diffraction (XRD), UV/vis diffuse reflectance (DRS) and surface photovoltage spectroscopy (SPS), respectively. The results show that doping Pd into ZnO decreases the BET surface area. The XRD spectra of the Pd-doped ZnO catalysts calcined at 773 K show only the characteristic peaks of wurtzite-type. Doping Pd into ZnO increases the absorbance of ZnO in visible region and enhances the photoinduced charge separation rate. The photocatalytic activity of Pd-doped ZnO photocatalysts for decolorization of methyl orange (MO) solution was evaluated, of all the photocatalysts prepared, the Pd-doped ZnO with 3/100 possesses the best photocatalytic activity. The results of further experiments show that increased adsorption ability of light and high separation rate of photoinduced charge carriers all play an important role in promotion of photocatalytic activity of Pd-doped ZnO nanostructure.