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Thermodynamic parameters of water calculated from its infrared OH stretching spectrum 根据水的红外氢氧根拉伸光谱计算水的热力学参数
Pub Date : 2002-11-01 DOI: 10.1080/13642810208222941
M. Georgiev, N. Goutev, Z. Nickolov, J. Ramsden, G. Georgiev
Abstract Excess thermodynamic parameters of H2O water, corresponding to the difference between parameters for liquid water and ice, have been determined from the infrared O─H stretching spectra of very dilute solutions of HOD in D2O. The analytical method applied considers the H-bonded O─H oscillators as a statistical ensemble. Comparison of the results with reference calorimetric data for water showed good correspondence for the excess free energy, enthalpy and entropy of water. There is a discrepancy between our calculation and calorimetric data for the specific heat capacity of supercooled water. It is attributed to the inadequacy of the vibrationally decoupled spectra to describe collective structures in water and their dynamic fluctuations.
摘要利用D2O中非常稀的HOD溶液的红外O─H拉伸光谱,确定了H2O水的多余热力学参数,对应于液态水和冰的参数差异。所采用的解析方法将氢键O─H振子视为统计系综。结果与水的参考量热数据比较表明,水的多余自由能、焓和熵符合得很好。我们计算的过冷水比热容与量热数据不一致。这是由于振动解耦谱不足以描述水中的集体结构及其动态波动。
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引用次数: 1
T c enhancement in multiphonon-mediated multiband superconductivity 多声子介导的多带超导中的tc增强
Pub Date : 2002-11-01 DOI: 10.1080/13642810208223170
A. Bussmann-Holder, M. Gulácsi, A. Bishop
Abstract We study a model of a multiband Fermi-surface structure to investigate its effect on the superconducting transition temperature in the limit of a high number of bands. We consider a simple limit consisting of an infinite number of identical locally pairwise coupled bands with intraband and interband hopping and a multiband generalized Bardeen-Cooper-Schrieffer Hamiltonian. The self-consistent mean-field system of equations which determines the intraband and interband order parameters decouples to two independent equations, unless the interband hopping integral is non-zero, in which case an energetically stable superconducting phase appears, where both the intraband and the interband gaps are non-zero. We demonstrate that for all values of the interband coupling constant the critical transition temperature is enhanced compared with the pure intraband critical transition temperature. The model is equivalent to a multiple momentum exchange originating from the interband coupling and thus modelling a highly anisotropic gap structure.
摘要本文研究了一个多带费米表面结构模型,以研究其在高带极限下对超导转变温度的影响。我们考虑了一个由无限个具有带内跳频和带间跳频的相同局部对耦合带组成的简单极限,以及一个多带广义Bardeen-Cooper-Schrieffer哈密顿量。决定带内和带间序参量的自洽平均场方程组解耦为两个独立的方程组,除非带间跳积分不为零,在这种情况下,出现能量稳定的超导相位,其中带内和带间间隙都不为零。我们证明了对于所有的带间耦合常数值,临界转变温度都比纯带内临界转变温度高。该模型等效于源于带间耦合的多重动量交换,从而模拟了高度各向异性的间隙结构。
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引用次数: 3
Formation of large nanostructured Pd82Si18 alloy rods 形成大型纳米结构的Pd82Si18合金棒材
Pub Date : 2002-11-01 DOI: 10.1080/13642810208222939
K. Ng, H. Kui
Abstract Nanostructured Pd82Si18 alloy rods of diameter 7 mm and length 77 mm can be synthesized by a process that employs liquid-phase spinodal decomposition. Micropores are not found in the transmission electron microscopy specimens, but there are surface grooves and/or internal cavities.
摘要采用液相旋轴分解法制备了直径为7 mm、长度为77 mm的Pd82Si18合金纳米棒。在透射电镜样品中没有发现微孔,但有表面凹槽和/或内部腔。
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引用次数: 3
Microstructure of epitaxial SrRuO 3 films on Si(001) substrates Si(001)衬底外延srruo3薄膜的微观结构
Pub Date : 2002-11-01 DOI: 10.1080/1364281021000050070
Yuxi Chen, J. Koike, T. Higuchi, S. Iwashita, M. Ishida, T. Shimoda
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引用次数: 0
Comparative Hartree-Fock and density-functional theory study of cubic and hexagonal diamond 立方和六边形金刚石的Hartree-Fock比较和密度泛函理论研究
Pub Date : 2002-11-01 DOI: 10.1080/13642810208222938
A. Barnard, S. Russo, I. Snook
Abstract An analysis of the electronic properties of bulk cubic and hexagonal diamond calculated using the ab initio packages CRYSTAL98 and the Vienna Ab initio Simulation Package is presented. We apply these ab initio methods to the study of cubic diamond, including the calculation of electronic properties (such as the band structure, electronic density of states, the indirect bandgap E indirect g, the valence band width and the conduction band width) and mechanical properties (such as the equilibrium lattice constant a 0 and the bulk modulus B). The combination of theoretical techniques that yield results that most accurately match experiment for cubic diamond are then used to calculate the electronic properties of the hexagonal diamond polymorph.
摘要利用从头算程序CRYSTAL98和维也纳从头算程序对块状立方和六边形金刚石的电子性质进行了分析。我们将这些从头算方法应用于立方金刚石的研究,包括电子性质的计算(如能带结构、电子态密度、间接带隙E、间接带隙g、价带宽度和导带宽度)和机械性能(如平衡晶格常数a 0和体积模量B)。然后,将产生最准确匹配立方金刚石实验结果的理论技术组合用于计算六边形金刚石多晶的电子特性。
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引用次数: 27
Ab initio determination of the (001) antiphase-boundary energy in the D022 Ni3V compound D022 Ni3V化合物(001)反相边界能的从头算测定
Pub Date : 2002-11-01 DOI: 10.1080/13642810208223168
C. Colinet, A. Pasturel
Abstract The cohesive energies of L12, D022, D023 and selected one-dimensional (1D) long-period structures (LPSs) based on the L12 structure in the Ni-V system for the Ni3V composition have been obtained by ab-initio calculations using the Vienna ab-initio simulation package. Relaxations, both external and internal with respect to the cell, are taken into account in the determination of the structural stability of the 1D LPSs. At each stage of the relaxation process the D022 structure is the ground state. The values of the (001) antiphase-boundary (APB) energies are obtained from the energy differences of 1D LPSs with respect to either L12 or D022, with stacking of at least three L12 cubes along the direction perpendicular to the APB. The energy effects in the 1D LPSs are described in the framework of an axial next-nearest neighbour Ising model. The values of the interaction parameters are obtained in the ideal, distorted and fully relaxed structures. The APB energies are also derived from these parameters. The results show that it is necessary to consider long-range interactions in order to obtain reliable values of the APB energies. The results show also the influence of the relaxation effects on the APB energies.
摘要利用Vienna ab-initio模拟软件包,通过ab-initio计算得到了Ni-V体系中基于L12结构的L12、D022、D023和选定的一维长周期结构(lps)的Ni3V成分的内聚能。在确定1D lps的结构稳定性时,考虑了细胞外部和内部的松弛。在弛豫过程的每个阶段,D022结构都处于基态。(001)反相边界(APB)能量的值是由一维lps相对于L12或D022的能量差获得的,至少有三个L12立方体沿着垂直于APB的方向堆叠。在轴向次近邻Ising模型的框架中描述了一维lps中的能量效应。得到了理想、扭曲和完全松弛结构下的相互作用参数值。APB的能量也是由这些参数推导出来的。结果表明,为了获得可靠的APB能量值,有必要考虑远程相互作用。结果还显示了弛豫效应对APB能量的影响。
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引用次数: 3
p, d and f bonds in elemental solids 单质固体中的P d f键
Pub Date : 2002-11-01 DOI: 10.1080/13642810208222937
W. Harrison
Abstract We study the energy gained for simple crystal structures by occupying the lower portion of tight-binding bands arising from one shell of atomic orbitals. We see that a Friedel model, based upon a rectangular density of states and the second moment of the bands, gives a reasonable account of the cohesive energy. It also predicts an equilibrium spacing proportional to the fourth root of the coordination but gives total energies independent of coordination. This depended upon an interatomic repulsion assumed to be proportional to the square of the interorbital coupling. When the variation in the repulsion is more rapid, as it tends to be lower in the periodic table, and in the simple metals, larger coordinations and simple close-packed structures are favoured. Going beyond this approximation, we find the energy lower when weakly coupled bond orbitals can be constructed, as for the [sgrave] bonds in tetrahedral semiconductors. Applying this correction to half-filled p bands favours the formation of right-angle [sgrave] bonds between three neighbours. This result, modified for the different filling of the p shell in the non-metal groups V, VI, VII and VIII of the periodic table, gives a good qualitative account of the observed structures. The same theory applied to half-filled f bands gives the same tendency for right-angle [sgrave] bonds, although for d bands it does not. Applying the theory to the light actinides, for fillings less than half, makes plausible the type of structures observed in plutonium and neptunium and is not inconsistent with those observed in uranium, protactinium and thorium.
摘要:我们研究了由原子轨道的一个壳层所产生的紧结合带的下半部分所获得的简单晶体结构的能量。我们看到,基于态的矩形密度和带的二阶矩的弗里德尔模型给出了一个合理的内聚能的解释。它还预测了与配位的四次方根成比例的平衡间距,但给出了与配位无关的总能量。这取决于原子间的斥力与轨道间耦合的平方成正比。当排斥力的变化更迅速时,在元素周期表中排斥力往往更低,在简单的金属中,更大的配位和简单的紧密排列的结构更受青睐。超越这个近似,我们发现当弱耦合键轨道可以构建时,能量更低,如四面体半导体中的[sgrave]键。将这一修正应用于半填充的p带有利于在三个相邻的键之间形成直角[s]键。由于元素周期表中非金属基团V、VI、VII和VIII的p壳填充不同,这一结果对所观察到的结构给出了很好的定性描述。将同样的理论应用于半填充的f带,可以得出直角[s]键的相同趋势,尽管对于d带则不是这样。将这一理论应用到填充量小于一半的轻锕系元素上,就可以使在钚和镎中观察到的结构类型变得合理,并且与在铀、镤和钍中观察到的结构类型并不矛盾。
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引用次数: 5
Positron annihilation study of the diffusion of oxygen in annealed silicon-doped gallium arsenide 氧在退火掺硅砷化镓中扩散的正电子湮没研究
Pub Date : 2002-11-01 DOI: 10.1080/13642810208222942
A. Towner, M. Nathwani, A. Saleh, D. P. van der Werf, P. Rice-Evans
Abstract Positron annihilation spectroscopy has been applied to silicon-doped GaAs grown by molecular-beam epitaxy. Annealing SiO2 capped samples at 930°C causes the SiGa—VGa vacancies to become positively charged. The SiO2 caps cause oxygen to diffuse beneath the surface and the spectroscopy leads to the first measurement of the oxygen diffusion coefficient in GaAs. The application of a new analysis program ROYPROF reveals the creation of internal electric fields.
摘要正电子湮没光谱已被应用于分子束外延生长的掺硅砷化镓。在930℃下退火SiO2包覆样品会导致SiGa-VGa空位带正电。二氧化硅帽导致氧气在表面下扩散,光谱导致了GaAs中氧气扩散系数的首次测量。新的分析程序ROYPROF的应用揭示了内部电场的产生。
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引用次数: 0
Rapid crystallization of amorphous silicon at room temperature 非晶硅在室温下的快速结晶
Pub Date : 2002-11-01 DOI: 10.1080/13642810208222940
P. Fojtík, K. Dohnalová, T. Mates, J. Stuchlík, I. Gregora, J. Chval, A. Fejfar, J. Kǒcka, I. Pelant
Abstract A way in which thin films of hydrogenated amorphous silicon (a-Si: H) can be instantaneously crystallized at room temperature is reported. The metal-induced solid-phase crystallization (MISPC) method with nickel surface coverage is used. In comparison with previous reports on the MISPC of a-Si: H, the crystallization temperature is reduced by more than 350°C. This is achieved by introducing two novel technological steps: firstly, we use hydrogen-rich a-Si: H films (hydrogen content between 20 and 45at.% H) and, secondly, we apply a high transverse electric field. Polycrystalline silicon islands as large as 3 mm across appear instantaneously after having reached a threshold electric field of about 105Vcm−1. We report macroscopic visualization of the crystallization process as well as microscopic investigation (micro-Raman measurements and scanning electron microphotography) of the crystallized films. We have found that appropriate patterning of the nickel electrode helps to increase homogeneity of the resulting polycrystalline silicon.
摘要本文报道了一种在室温下瞬间结晶氢化非晶硅(A - si: H)薄膜的方法。采用镍表面覆盖的金属诱导固相结晶(MISPC)方法。与以往报道的a-Si: H的MISPC相比,结晶温度降低了350℃以上。这是通过引入两个新的技术步骤来实现的:首先,我们使用富氢的a-Si: H薄膜(氢含量在20到45at之间)。% H),其次,我们施加一个高的横向电场。在达到约105Vcm−1的阈值电场后,瞬间出现直径为3mm的多晶硅岛。我们报道了结晶过程的宏观可视化以及结晶膜的微观研究(微拉曼测量和扫描电子显微摄影)。我们发现适当的镍电极图案有助于增加所得到的多晶硅的均匀性。
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引用次数: 20
Metal–insulator transition in the spinel-type Cu (Ir1–xTix)2S4 system 尖晶石型Cu (Ir1-xTix)2S4体系中的金属-绝缘体转变
Pub Date : 2002-10-01 DOI: 10.1080/13642810208220733
S. Nagata, Seiji Ito, R. Endoh, J. Awaka
Abstract The normal sulphospinel CuIr2S4 exhibits a temperature-induced metalinsulator (M-I) transition around T M-1 = 230 K with a structural transformation. This T M-1 increases markedly with increasing pressure. It has been verified that the 5d electrons of Ir ions at the B sites located at the Fermi surface play a significant role for the strong correlated electron system. Conversely, CuTi2S4 remains metallic down to 4.2 K without any structural transformations. These two compounds have the same normal spinel structure, whereas the number of d electrons at the B sites are quite different. High-purity spinel-type Cu(Iri1−xTix)2S4 specimens have been successfully synthesized. The value of the lattice constant a indicates a broad minimum around x = 0.12, not obeying Vegard's law. We have systematically studied the structural transformation and electrical and magnetic properties of Cu(Ir1−xTix)2S4. A phase diagram between T M-1 and x will be provided for the Cu(Ir1−xTix)2S4 system. T M-1 varies drastically with x and disappears at around x = 0.06. A novel relationship, namely a ‘mirror image effect’, between the value of residual resistivity and the magnitude of the electronic density of states, D(εF), at the Fermi level, has been observed accurately.
常规磺胺基CuIr2S4在T M-1 = 230 K左右发生温度诱导金属绝缘体(M-I)跃迁,并发生结构转变。T -1随压力的增加而显著增加。证实了位于费米表面B位的Ir离子的5d电子对强相关电子系统起着重要的作用。相反,CuTi2S4在4.2 K下仍保持金属性质,没有发生任何结构转变。这两种化合物具有相同的正常尖晶石结构,但B位的d电子数却大不相同。成功合成了高纯度尖晶石型Cu(Iri1−xTix)2S4样品。晶格常数a的值表明在x = 0.12附近有一个广泛的最小值,不符合维加德定律。我们系统地研究了Cu(Ir1−xTix)2S4的结构转变和电磁性能。将提供Cu(Ir1−xTix)2S4体系在t1 -1和x之间的相图。t1随x剧烈变化,在x = 0.06左右消失。在费米能级上,精确地观察到残余电阻率值与态电子密度D(εF)大小之间的一种新的关系,即“镜像效应”。
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引用次数: 7
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Philosophical Magazine Part B
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