AlAs相变及热动力学性质的第一性原理研究

利用基于密度泛函理论的全势能线性糕模轨函法研究了闪锌矿（B3）,NiAs（B8）和岩盐（B1）结构的AlAs的相变、结构性质以及热动力学性质.对B3-B8和B3-B1结构的能量体积曲线做公切线,得到了B3→B8相变压力为5.44 GPa,并预测到B3→B1相变压力为6.46 GPa.同时计算了高压下B8相的结构性质,结果显示当V/V₀≈0.7—1.05时,c/a基本保持恒定（仅有约 0.2%的波动）;当V/V₀≈0.4—0.7,c/a随着V/V₀的减小而近似线性地增大.通过状态方程拟合,得到了AlAs的相对体积V/V₀与压强P的函数关系,B8相的状态方程与实验结果符合很好.最后利用准谐德拜模型得到了AlAs的体弹模量B随压力P的变化关系以及不同压强下热容C_V与温度T的关系. 关键词： 相变 热力学性质 第一性原理     

Al的微观组态与LaNi3.75Al1.25的结构和弹性第一性原理研究

在全电子水平上，采用广义梯度近似密度泛函理论和全势能线性缀加平面波方法并结合二维立方拟合方法，对LaNi_3.75Al_1.25合金的晶体结构与弹性性质进行了理论研究.计算结果给出合金的晶格常数a=b=0.5137　nm，c=0.4018　nm，Al原子在晶胞中的微观分布为同时占据部分3g和2c等价格位，弹性常数C₁₁+C₁₂=281.2，C₁₃=82.3，C₃₃=227.3，以及体弹性模量B＝124.5、切变模量G＝68.2　GPa.还对态密度、能带结构和电荷密度进行了计算分析，并给出材料LaNi_3.75Al_1.25的电子线性比热系数23.45　mJ/molK². 关键词： 3.75Al_1.25')" href="#">LaNi_3.75Al_1.25 储氢合金 全势能线性缀加平面波 弹性常数     

激光极化129Xe核自旋弛豫率的测量

由弱磁场下光泵自旋交换、强磁场中核磁共振测量方法,获得激光极化低压同位素¹²⁹Xe气体的核自旋弛豫率1/T₁及其与N₂气压力、环境温度的关系.结果表明:在291K的室温下,对于0~11 333.05Pa的N₂气压力范围,1/T₁随着N₂气压力的增加而增大;N₂气压力为1 466.63Pa时,1/T₁随着样品温度从234K到292K增高而减小     

FeTe合金结构分析及其薄膜制备

利用固态反应法制备了名义成分为FeTe的合金, 采用X射线粉末衍射技术和Rietveld全谱拟合分析方法测定了其相组成和晶体结构. 研究表明,主相为Fe_1.08Te,空间群为P4/nmm,点阵参数 a = 3.8214(3) Å, c = 6.2875(3) Å, Z = 2, Fe原子占据2a和2c晶位, Te原子占据2c晶位. 利用脉冲激光沉积技术制备的FeTe薄膜超导转变起始温度为13.2 K,零电阻温度为9.8 K. 关键词： FeTe Rietveld结构精修 超导薄膜     

BiFeO3纳米粉的制备、结构表征及铁磁特性

采用溶胶-凝胶法成功地制备出BiFeO₃纳米粉,利用X射线衍射仪（XRD）、扫描电子显微镜（SEM）和透射电子显微镜（TEM）测量分析了其结构与形貌,结果发现：胶体经700℃烧结2—25 h后,形成了30 nm左右的较纯相BiFeO₃粉末,该样品为六角晶系,R3-m［166］空间群,晶胞参数为a=b=05580 nm,c=06939 nm,其（101）面晶面间距为0396 nm左右,（ 关键词： 溶胶-凝胶法 3纳米粉')" href="#">BiFeO₃纳米粉 结构表征 铁磁特性     

块体非晶合金的黏度与玻璃形成能力的关系

基于经典结晶理论讨论了非晶合金的晶化动力学因素和晶化热力学因素对玻璃形成能力（GFA）的影响.分析表明,合金的等温转变（TTT）曲线“鼻尖”温度T_n对应的黏度与晶化阻力因子成正比;重新加热时晶化开始温度T_x对应的黏度与晶化驱动力因子成反比.由此得到了新的GFA参数ω₀=（T_g-T₀）/（T_x-T₀）-（T_g-T₀）/（T_n-T₀）,其中T_g为玻璃转变温度,T₀为理想玻璃转变温度.统计结果显示,ω₀与临界冷却速率具有较高的相关性,R²高达09626.进一步分析表明：新提出的ω₀参数可以合理地解释过冷熔体的黏度、脆性、液相稳定性、热稳定性以及T_rg、ΔT_x、γ、γ_m、ΔT_rg、α、β、δ和φ等参数与GFA的关系. 关键词： 块体非晶合金 黏度 脆性 玻璃形成能力     

基于蒙特卡罗算法的低场核磁共振测量效率提高方法

核磁共振（NMR）的纵向弛豫时间（T₁）、横向弛豫时间（T₂）、自扩散系数（D₀）,以及T₂-T₁、T₂-D₀测量目前广泛应用于石油测井行业.在测量D₀的SGSE序列中,通过逐渐增大90°和180°脉冲之间的时间间隔（T_d）,可以对液体扩散行为产生的影响进行调节.然而T_d的"起点"、"步进数"和"终点"等参数必须设置得当才能准确测量T₁和D₀.目前参数的设置依赖多次的人工调整和测量人员的经验,耗时且使用门槛较高.本文用蒙特卡罗方法进行大量随机模拟,根据前面若干点的测量结果筛选出满足要求的随机值,预测下一个测量点的位置.该算法可以实时更新参数设置,实现自动化测量,达到降低测量门槛、缩短测量时间的目的.经验证,该算法可以适用于T₁、D₀的测量.     

回波间隔对核磁共振表观孔隙度的影响及矫正方法

本文对具有特定横向弛豫时间（T₂）的硫酸铜溶液进行了多回波间隔（T_E）的核磁共振（NMR）实验，并利用数值模拟对32组具有不同弛豫分量的模型进行了变T_E模拟实验，定量研究了T_E对致密油气、页岩气等低孔低渗储层NMR孔隙度的影响规律.实验结果表明，随着T_E的增大，各T₂弛豫组分NMR孔隙度先维持在100%左右，然后迅速衰减，当T_E增加到一定数值时，趋近于0；不同T₂弛豫组分NMR孔隙度开始迅速衰减及最后变为0的T_E值存在显著差异.根据不同T₂弛豫组分NMR孔隙度与T_E的关系，将整个NMR测量分为无损测量区、快速衰减区、无效参数区和仪器盲区4个区域.对特定弛豫组分而言，在快速衰减区弛豫组分损失量与T_E呈对数关系，本文还给出了该区域NMR孔隙度的校正公式及方法.     

非自治物质畸形波的传播操控

研究了(1+1)维的变系数Gross-Pitaevskii方程, 获得了该方程的精确畸形波解. 基于该精确畸形波解, 深入研究了非自治物质畸形波在随时间指数变化的相互作用下的传播动力学行为, 发现非自治畸形波除具有“来无影、去无踪”的不可预测特性外, 也可实现完全激发、抑制激发以及维持激发等操控. 研究表明, 畸形波操控的关键是对累积时间的最大值T_max 与峰值位置T₀ (或T_I,T_II)值大小关系的调节. 当T_max > T₀ (或T_I,T_II)时畸形波被快速地完全激发, 热原子团中的原子增加到凝聚体中. 当T_max = T₀ (或T_I,T_II) 时畸形波激发到最大振幅, 可以维持相当长的时间而不消失, 热原子团中的原子增加到凝聚体中. 当T_max < T₀ (或T_I,T_II)时畸形波没有充足的时间来激发而被抑制甚至消失, 凝聚体中的原子减少. 这些结果在理论和实际应用上具有启迪意义.     

高次柱面反射型太阳能聚光镜的光学设计

提出了一种新型高效太阳能聚光镜, 这种聚光镜用一组特定系数, a₂, a₄, a₆, a₈, a₁₀, a₁₂, a₁₄, a₁₆ 与 C的高次柱面内壁的一部分作为反射镜. 利用高次柱面方程和光反射定律, 推导出了在高次柱面内壁上太阳反射光束的方向矢量与高次柱面系数C, a₂,a₄, a₆, a₈, a₁₀, a₁₂, a₁₄, a₁₆的关系, 通过优化设计这些系数, 可以使入射到高次柱面内壁上的太阳光束反射后全部聚焦在一条与柱面母线平行的宽度很窄的线段上, 形成线聚光. 这组特定系数用粒子群优化算法求得, 并经计算机模拟证明其聚焦效果. 用这组特定系数的高次柱面作为聚光镜, 其对光的压缩比可达148倍, 其线性光斑可作为一种强光源或高温光源. 高次柱面反射镜可由金属或玻璃直接磨制而成, 也可由高次柱面骨架和铺设在骨架上的镀铝聚酯薄膜构成. 关键词： 太阳能聚光镜 高次柱面 多项式系数优化 线性聚焦     

Formation of near stoichiometric A15Nb3Si from annealing an amorphous alloy under high pressure

The A15Nb₃Si with a composition closed to stoichiometric compound has been synthesized under high pressure from a starting material of Nb₇₇Si₂₃ amorphous alloys. High pressure annealing was carried out in Bridgman anvils apparatus. The amorphous alloy would decompose into A15Nb₃Si, bcc Nb solid solution and hexagonal phase when it was annealed under a pressure lower or a temperature higher than that for forming single phase A15Nb₃Si. The yielded A15Nb₃Si exhibited a superconducting transition temperatureT _c of 19.1 K, and has been indexed unambiguously with a lattice parameter ofa=0.5093 nm. Moreover, a nonlinear relationship betweenT _c anda has been constructed from our experimental data, and aT _c of 27 K for stoichiometric A15Nb₃Si can be expected.     

A room-temperature approach to boron nitride hollow spheres

Boron nitride hollow spheres were synthesized by the reaction of BBr₃ and NaNH₂ at room temperature; X-ray powder diffraction pattern could be indexed as hexagonal BN with the lattice constants of a=2.482 and c=6.701 Å; high-resolution transmission electron microscopy image showed the hollow spheres consisted of BN nanoparticles, with diameter between 80 and 300 nm; a possible formation mechanism of BN hollow spheres was discussed.     

New crystalline phases of an equiatomic K-Cs alloy at low temperature

Solid equiatomic K-Cs alloys have been investigated by X-ray diffraction throughout the temperature range 300-100K. The results indicate that a phase separation occurs below 185K accompanied by the appearance of an ordered phase in this range. This phase has a hexagonal lattice with parameters: a = 9.32(1) Å and c = 11.80(2) Å (at 170K). Evidence from our other studies [7] indicates that its composition is K₂Cs. Another phase transformation in this ordered crystal is observed below 120K. There is no change of lattice symmetry but the unit cell constants shrink to the values: a = 9.11(1) Å and c = 10.86(2) Å (at 100K). The transformation can be ascribed to a rearrangement of the electronic structure of Cs.     

Crystallographic study of the phase transition in (Me4P)2ZnBr4

The compound (Me₄P)₂ZnBr₄, a member of the β-K₂SO₄ structure class, undergoes a phase transition at 84°C from the room temperature space group P12₁/c1 to the parent Pmcn structure. The room temperature structure corresponds to a ferrodistortive transition of B_1g symmetry at the zone center. At room temperature, the compound has lattice constants a=9.501(1), b=16.055(2), c=13.127(2) Å and β=90.43(1)°. For the high temperature phase, the orthorhombic cell has dimensions a=9.466(2), b=16.351(3) and c=13.284(2) Å. The structures consist of two crystallographically independent Me₄P⁺ cations and the ZnBr₄²⁻ anions. In the room temperature phase, all three ionic species show substantial displacement from the mirror plane perpendicular to the a-axis that exists in the high temperature phase, as well as rotations out of that plane. The thermal parameters of the cations are indicative of substantial librational motion. Measurements of lattice parameters have been made at 2-5°C intervals over the temperature range 40-140°C. The changes in the lattice constants appear continuous at T_c (within experimental limits) indicating that the phase transition is likely second-order. The a lattice constant shows an anomalous shortening as T_c is approached. Thermal expansion coefficients are calculated from this data. An application of Landau theory is used to derive the temperature dependencies of spontaneous shear strain and corresponding elastic stiffness constants associated with the primary order parameter.     

Study of the correlation between the structure and critical temperatureT c of sputtered Nb-Ge films

Nb-Ge layers with continuous change of chemical and phase composition were prepared by the d.c. sputtering method. The dependence of critical temperatureT _c on phase composition, Ge-content, lattice imperfections and composition irregularities were studied. Films with highT _c contain beside the A-15 Nb₃Ge phase also the hexagonal and tetragonal modification of the Nb₅Ge₃ phase. Correlation betweenT _c and Nb₃Ge phase composition determined from the lattice parameter was found. In samples with highestT _c the lattice parametera ₀=0·5135 nm corresponding to 22–23 at.% of germanium was determined.     

Stoichiometry of the chevrel phase SnMo6S8

The phase field of the Chevrel phase Sn_xMo_yS₈ was investigated by metallographic methods. A shift of the phase field away from the “ideal” compound SnMo₆S₈ towards the molybdenum-rich side of the phase diagram was observed. The degree of off-stoichiometry could not yet be determined, however, the c/a ratio of the hexagonal lattice parameters can be used to characterize the samples. Measurements of the superconducting transition temperature indicate two superconducting “phases”, which differ in the c/a ratio of the lattice parameters. While phase A showed a linear variation of T^a_c with c/a in the region from 11.0 to 13.0 K phase B was independent of the c/a ratio with a T^b_c = 10.8 ± 0.2 K.     

抗癌药物铂络合物构效关系的物理方法研究

本文用X射线衍射、傅里叶变换红外光谱、差热分析等物理方法研究了抗癌药物铂络合物特性、结构以及构效关系。研究结果表明:cis-[Pt(NH₃)₂Cl₂]属简单斜方晶系,晶格常数a=0.9221nm,b=0.8771nm,c=0.6890nm.草酸二氨合铂的结构为斜方晶系,其晶格常数为:a₁=1.0721nm,a₂=0.6402nm,a₃=1.8570nm,并用傅里叶变换红外光谱、差热分析、元素分析等方法对它们理化特性进行了研究.     

Characterization of a soil ilmenite developed from basalt

A natural ilmenite was extracted from the silt fraction of a soil developed from basalt of Minas Gerais State, Brazil. The sample was characterized by chemical analysis, X-ray diffraction, magnetic measurements and Mössbauer spectroscopy. The Mössbauer spectrum at 293 K shows two doublets: a major subspectrum of Fe²⁺ (relative area 74%) and a minor one of Fe³⁺ (26%). An incipient magnetic structure appears at 85 K, with a broadline sextet. These results may be explained by supposing that the separate is a solid solutionxFeTiO₃ · (1–x)Fe₂O₃, withx=0.85, which is magnetically ordered at low temperature. The lattice parameters for this hexagonal structure area=0.5082±0.0001 nm andc=1.398±0.001 nm.On leave of absence from the Departamento de Química, Universidade Federal de ViÇosa, 36570 000 ViÇosa (MG), Brazil.     

Structural phase transitions in Cu2–x Te crystals (x = 0.00, 0.10, 0.15, 0.20, 0.25)

Structural phase transitions in Cu_2–x Te crystals have been investigated by high-temperature X-ray diffraction.

At room temperature Cu₂Te and Cu_1.90Te specimens are two-phased, i.e. they consist of an orthohombic phase with a = 7.319, b = 22.236, c = 36.458 Å and a hexagonal phase with a = 4.150, c = 7.188 Å. The changes in both compounds take place generally in the hexagonal phase with increasing temperature. At 821, 873 K they transform to a FCC phase. Monocrystals of the other compounds at room temperature crystallize in the hexagonal system and at 673, 773, 723 K, respectively, they transform to a FCC phase. It is determined that as the cation deficiency increases the crystal quality becomes better.     

Pulsed laser deposition conditions and superconductivity of FeSe thin films

We report the effects of growth conditions on the superconducting properties of FeSe films epitaxially grown on LaAlO₃ substrates by pulsed laser deposition (PLD). Customary materials characterization techniques [X-ray diffraction (XRD), in-situ X-ray photoelectron spectroscopy (XPS), in-situ ultra-violet photoelectron spectroscopy (UPS), and scanning electron microscopy (SEM)] revealed the films had a c-axis oriented tetragonal structure with lattice constants dependent on the growth temperature (varied from 100 to 600°C). The standard four-point probe method was used to measure the resistivity and superconducting transitions. Films grown at 400–550°C showed a clear superconducting onset but no zero resistance down to 2 K. The highest superconducting onset temperature (T_c^onsetT_{\mathrm{c}}^{\mathrm{onset}}) of 8 K was observed in films grown at 500°C and the onset temperature was clearly correlated to the ratio of the lattice constants (c/a). As the thickness of the FeSe films increased from 27 nm to 480 nm, T_c^onsetT_{\mathrm{c}}^{\mathrm{onset}} also increased as the strain in the system was relaxed.