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81.
本文采用高压X光衍射方法在金刚石对顶压砧中在位地(in situ)研究了Fe68Co24Ni8(wt%)合金在室温下的压致bcc→hcp结构相变和直到40.5 GPa的等温压缩行为。实验结果表明该合金在常压下为bcc结构,晶格常数a0=(0.287 0±0.000 1) nm,体积V0=(7.119±0.007) cm3/mol,密度ρ0=(7.981±0.008) g/cm3;在20.9 GPa附近出现bcc→hcp结构相变,两相共存压力区约10 GPa,在此区域内有晶面间距d(002)hcp=d(110)bcc,且原子平面(002)hcp//(110)bcc,hcp相比bcc相体积减小(0.33±0.02) cm3/mol;高压相hcp结构的晶格参数比值c/a=1.608±0.004;相变后原子配位数的增加使得hcp相(002)平面内及(002)平面间的最近邻原子间距比bcc相最近邻原子间距分别增大约1.6%和0.5%;用Murnaghan状态方程对实验数据进行最小二乘法拟合,得到bcc相B0=(130±13) GPa,B0'=12.6±0.5;hcp相V0=(6.62±0.04) cm3/mol,B0=(243±21) GPa,B0'=6.8±0.3;对于该合金的bcc→fcp相变时的结构转变机制做了详细的讨论。 相似文献
82.
The structural phase transition from orthorhombic (T) phase to tetragonal (T′) phase in substituted La2−x
R
x
CuO4 (R = Pr, Nd, Sm, Eu and Gd) and T′ to T-phase in Pr2−x
M
x
CuO4−y
(M = Sr, Ca) has been studied by X-ray diffraction technique. The T-phase of La2CuO4 is transferred to T′ phase abruptly atx=0.8, 0.4, 0.4, 0.3 and 0.4 respectively for substitution of Pr, Nd, Sm, Eu and Gd for La in La2CuO4 without evidence of the T* phase. The T′ structure of Pr2CuO4 (x = 0.0) gets transformed to the T* structure at 30% Ca doping (x=0.6) and then to the T structure at 50% Ca doping (x=1.0), while for Sr-contentx=0.0, 0.4 and 1.0 it shows T′, T* and T structure respectively. 相似文献
83.
It is found that the unrelaxed impurity dipoles can arrange themselves linearly in the structure joining each other end-to-end
in pseudocubic [110] direction at the tetragonal to the orthorhombic phase transition. It is shown that this alignment precedes
the domain formation at the phase transition, which implies quick movements of the dipoles in the structure, and a strong
dipolar interaction. The experiments with the application of dc fields to the crystals showed that the dipolar interaction
becomes stronger with the field. The dipoles can see each other across the existing domain walls implying the large distance
nature of the interaction. The observation of impurity clusters arranged in pseudocubic [110] direction confirmed the large
distance nature of the interaction. It is concluded that this strong, large distance interaction is very interesting in as
much as such an interaction of dipoles forms the basis of ferroelectricity. 相似文献
84.
转动喇曼散射截面的群论计算 总被引:1,自引:1,他引:0
本文利用群链U(4)U(3)O(3)描述双原子分子N_2和O_2振转谱的对称性质,并利用群论方法计算了N_2和O_2分子转动喇曼散射的跃迁矩阵元,给出了它们的转动喇曼散射的截面。结果与实验较好地符合。 相似文献
85.
REN QingBao ZHU WeiTing HONG Bo & ZHANG YuHeng Department of Physics Lishui University Lishui China National High Magnetic Field Laboratory University of Science Technology of China Hefei China 《中国科学G辑(英文版)》2007,(3)
Magnetic properties of Nd_(0.5)Sr_(0.5)Mn_(1-x)(Ga_x, Ti_x)O_3 system (0.04≤x≤0.4) were inves- tigated through magnetization and electron spin resonance (ESR) measurements. It was observed that a small amount of Ti substitution for Mn will destroy the charge-ordering (CO) phase completely and induce the cluster-spin-glass phase in the system, which displays a procedure of collapse of CO and of an enhancement of spin ordering (SO) phase. In contrast, the Ga substitution for Mn induces a melt- ing of CO phase in the system. It was observed that with substitution the CO phase is suppressed gradually and the remanent CO phase is retained all the while, and withal, there is a co-existence of AFM CO phase and FM SO at low temperature. In addition, an abrupt rise of magnetization was observed in M-T curves. We attributed this abnormal phenomenon to a transition from canted AFM SO to FM SO in CO region. 相似文献
86.
运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性 相似文献
87.
Jie-Hua Mai 《Journal of Mathematical Analysis and Applications》2007,334(2):932-949
In this paper, we present some fixed-point theorems for families of weakly non-expansive maps under some relatively weaker and more general conditions. Our results generalize and improve several results due to Jungck [G. Jungck, Fixed points via a generalized local commutativity, Int. J. Math. Math. Sci. 25 (8) (2001) 497-507], Jachymski [J. Jachymski, A generalization of the theorem by Rhoades and Watson for contractive type mappings, Math. Japon. 38 (6) (1993) 1095-1102], Guo [C. Guo, An extension of fixed point theorem of Krasnoselski, Chinese J. Math. (P.O.C.) 21 (1) (1993) 13-20], Rhoades [B.E. Rhoades, A comparison of various definitions of contractive mappings, Trans. Amer. Math. Soc. 226 (1977) 257-290], and others. 相似文献
88.
Calculations of helicity amplitudes for the low-lying nucleon resonances are displayed based on a non-relativistic constituent quark model with a harmonic oscillator confinement. The explicit effect of quark confinement isshown. Our results show that the effect plays sizable role on some transition amplitudes of S11(1535) and D13(1520)resonances. The effect on the △(1232) transition amplitudes islessthan 10%. However, the effect on the Roper resonanceis remarkable but is inconclusive. 相似文献
89.
用紧耦合方法研究C4+和O6+与He原子碰撞 总被引:2,自引:0,他引:2
用双中心原子轨道紧耦合方法计算了C4+-He以及O6+-He碰撞的单俘获总截面,入射离子的能量范围为10~100keV/amu,所得计算结果在实验误差范围内与实验值很好符合.对满壳层入射离子,研究了单俘获截面随入射离子电荷态的变化,并讨论了原子轨道展开波函数数目对计算结果的影响.p 相似文献
90.
N-Acylalkylation of neutral and anionic N-nucleophiles with α-halocarbonyl compounds was investigated by quantum chemical methods
in terms of the density functional theory and by experimental methods for 2,3-dihydroimidazo[2,1-b]quinazolin-1(10)H-5-one, its N-anion, and simpler model structures. High reactivity of these reagents is determined primarily by stabilization
of transition states (TS) by bridge bonds involving halogen or nitrogen atoms rather than by conjugation, as has been commonly
accepted. Bridged TS are formed by both the substitution mechanism S
N
2 and the addition-elimination mechanism. α-Haloalkyl-substituted zwitterions, which are potential intermediates of stepwise
N-acylalkylation of neutral N-nucleophiles, do not exist in the isolated state, but they are rather efficiently stabilized
upon solvation. These zwitterions, as well as analogous O-anions generated from anionic N-nucleophiles, can serve as intermediates
of N-acylalkylation, as was demonstrated by localization of the corresponding TS.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1150–1164, June, 2007. 相似文献