Heusler合金Li2AlX(X=Ga，In)的晶格动力学和电子特性

本文计算了Heusler合金Li₂AlGa和Li₂AlIn的晶格参数、体积模量、体积模量的一阶导数、 电子能带结构、声子色散曲线和声子态密度,并与密度泛函理论中的广义梯度近似计算结果进行比较. 计算的晶格参数与文献有很好的一致性. 两个Heusler合金的电子能带结构表明它们是半金属结构. 并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学. Li₂AlGa和Li₂AlIn Heusler合金在基态呈现动力学稳定.     

Phonon dispersion curves and densities of lithium-intercalated iron phosphorus trisulfide

Summary The lattice dynamics of Li-intercalated FePS₃ has been studied by means of a force constant model generated by a set of short-range two-body potentials. The intercalated phases have been investigated for the three stoichiometric compositions: Li_0.5FePS₃, LiFePS₃, Li_1.5FePS₃, with the aim of analysing the evolution of the host lattice normal modes as a function of the concentration, and of finding the dispersion of the new phonon branches induced by lithium. The above special values of lithium concentration have been chosen because the size of the unit cell keeps the same as in the host material. The force constants are fitted to the infrared data and the phonon dispersion curves and the phonon energy densities have been calculated. A spectroscopic method for monitoring lithium migration in the host material is proposed.     

Calculated effects of charge fluctuations on the phonon dispersion of YBa2Cu3O6 and YBa2Cu3O7. I. The model

In this paper we present a microscopic model that allows us to study the effects of charge fluctuations on the phonon dispersion of the high-temperature superconductor YBa₂Cu₃O₇ and its insulating counterpart, YBa₂Cu₃O₆. An ab-initio rigid-ion model with pair potentials calculated by the Gordon-Kim method from the free-ion charge densities is used as a reference system. Starting from this reference system, charge fluctuations at the copper- and oxygen ions are introduced into the model. The charge fluctuations are treated as adiabatic degrees of freedom in a non-phenomenological way. The parameters entering the model are estimated consistently with the reference system from first principles rather than refering to the experimentally determined phonon dispersion. In addition to the metallic behavior (appropriate to YBa₂Cu₃O₇) obtained in this way, insulating behavior (appropriate to YBa₂Cu₃O₆) is simulated by requiring the polarizability function to fulfill a corresponding long. wavelength sum rule. Screened site-potential changes are defined that (besides the charge fluctuations) constitute a qualitative measure of the electron-phonon-interaction potential. Furthermore we investigate the long-wavelength limiting behavior of the most important quantities occurring in our formalism. We derive formulae that allow us to calculate the contribution of the charge fluctuations to the macroscopic dielectric constant and the transverse effective charges in the insulating phase.     

First principles lattice dynamical calculation of semiboride Be2B and its ternary alloys XBeB (X=Na, Mg, Al)

We present results of first principles total energy calculations of the structure, electronic and lattice dynamics for beryllium semiboride and its three ternary alloys using generalized gradient and local density approximations under the framework of density functional theory. The generalized gradient approximation is used for all compounds except MgBeB using the Perdew-Burke-Ernzehorf exchange correlation functional while local density approximations use the Perdew-Zunger ultrasoft exchange correlation functional. The calculated ground state structural parameters are in good agreement with those of experimental and previous theoretical studies. The electronic band structure calculations show that Be₂B may transform to a semiconductor after Al substitution. A linear response approach to density functional theory is used to calculate phonon dispersion curves and vibrational density of states. The phonon dispersion curves of Be₂B and AlBeB are positive indicating a dynamical stablility of the structure for these compounds. The phonon dispersion curves of NaBeB and MgBeB show the imaginary phonons throughout the Brillouin zone, which confirms dynamical instability as indicated in band structures for these alloys. We also present the partial phonon density of states for different species of Be₂B and AlBeB to bring out the details of the participation of different atoms in the total phonon density of state, particularly the role played by Al atom. The first time calculated phonon properties are clearly able to bring out the significant effect of isoelectronic substitution in Be₂B.     

Structural and phonon dynamical properties of perovskite manganites: (Tb, Dy, Ho)MnO3

A shell model has been used to study the structure, phonon dynamics and phase coexistence of perovskite manganites RMnO₃ (R=Tb, Dy, Ho). The calculated crystal structure, Raman and IR frequencies and specific heats are found to be in good agreement with the available experimental data. The phonon density of states, elastic constants, elastic stiffness, shear constants and phonon dispersion curves have been computed for these manganites. A zone center imaginary A_u mode is revealed in these phonon dispersion curves, which indicates the occurrence of the metastability of the perovskite phase. The Gibbs free energy values calculated as a function of temperature and pressure for RMnO₃ in the orthorhombic phase, when compared with those of the hexagonal phase, reveal the possibility of coexistence of these two phases in the present multiferroic manganites under ambient conditions.     

The phonon dispersion relations in a disordered Ni1-xPtx system

The phonon dispersion relations of disordered alloys Ni_1-xPt_x were measured for five specimens covering the full range of atomic concentration by means of neutron inelastic scattering. At the resonant frequencies well separated double peak structures were observed in the phonon spectra. For the specimens with $\text{x ≧ 0.30}$, the energy splitting of the phonon dispersion curve for the L-branch takes place at a higher frequency than that for the T-branch. The maximum phonon energy decreases with increasing Pt concentration but deviates from the theoretical prediction based on the mass defect CPA model. For x = 0.95 the localized mode cannot be observed as a well defined peak and does not seem to be split off from the main phonon band.     

铁基非晶态因瓦合金的声子谱研究

用非弹性中子散射实验方法研究了非晶态Ｆｅ_９０－ｘＣｏ_ｘＺｒ_１０（ｘ＝１０，４０）和Ｆｅ_８０－ｙＣｒ_ｙＰ_１３Ｃ_７（ｙ＝４，８）合金的广义声子谱，在低能区域（?ω≤２０ｍｅＶ）观察到了与因瓦效应相关的声子谱软化现象。初步讨论了这种动力学方面的反常行为。结果表明，声子谱软化可能与在因瓦合金中存在增强的电子－声子相互作用有关。 关键词：     

Phonon structures of GaN-based random semiconductor alloys

Accurate modeling of thermal properties is strikingly important for developing next-generation electronics with high performance. Many thermal properties are closely related to phonon dispersions, such as sound velocity. However, random substituted semiconductor alloys A _x B_1-x usually lack translational symmetry, and simulation with periodic boundary conditions often requires large supercells, which makes phonon dispersion highly folded and hardly comparable with experimental results. Here, we adopt a large supercell with randomly distributed A and B atoms to investigate substitution effect on the phonon dispersions of semiconductor alloys systematically by using phonon unfolding method [F. Zheng, P. Zhang, Comput. Mater. Sci. 125, 218 (2016)]. The results reveal the extent to which phonon band characteristics in (In,Ga)N and Ga(N,P) are preserved or lost at different compositions and q points. Generally, most characteristics of phonon dispersions can be preserved with indium substitution of gallium in GaN, while substitution of nitrogen with phosphorus strongly perturbs the phonon dispersion of GaN, showing a rapid disintegration of the Bloch characteristics of optical modes and introducing localized impurity modes. In addition, the sound velocities of both (In,Ga)N and Ga(N,P) display a nearly linear behavior as a function of substitution compositions.     

Phonon anomalies in mixed valent CeSn3

Inelastic neutron scattering techniques have been used to measure the phonon dispersion curves of CeSn₃ and LaSn₃. Close to the zone boundary in the [111] symmetry direction pronounced differences were observed between the measured phonon frequencies of these two compounds.     

Manifestation of anharmonic localized vibrational modes in the specific heat and vibrational spectrum of freshly prepared amorphous alloys

The low-temperature specific heat of freshly prepared and annealed amorphous alloys Zr₇₀Be₃₀, Zr₆₇Cu₃₃, and Zr₇₅Rh₂₅ has been investigated experimentally. The integral parameters of the electronic and phonon spectra have been determined: the Sommerfeld coefficients and the Debye temperatures. Data from calorimetric and neutron experiments were compared on the basis of the theory of lattices with off-diagonal disorder and localized modes. It is concluded that a local rearrangement of the structure occurs in freshly prepared samples as the temperature decreases. A model of a bistable impurity configuration is proposed to explain this restructuring. Fiz. Tverd. Tela (St. Petersburg) 39, 145–152 (January 1997)     

Ag Raman modes of RBCO (R = Gd, Pr) by density functional theory approach

Ab initio total energy calculations have been performed for superconducting GdBa₂Cu₃O₇ and insulating PrBa₂Cu₃O₇ using the full-potential linear augmented plane-wave method in the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the calculated unit cell volume and lattice parameters with the experimental data indicates the improvement of these parameters in the GGA relative to LDA. LDA and GGA give the equilibrium unit cell volume about 6% smaller and 1.25% larger than the experimental data, respectively for both systems. Thus frozen phonon calculations have been performed to determine the eigenvalues and eigenvectors of the k=0 A_g modes of the two systems in equilibrium structure have been obtained in GGA. The calculated frequencies in the GGA are in good agreement with the other LDA calculations for similar systems. Comparison of computational data with experimental data indicates that calculations determine the frequencies about ten percent below the experimental data. Even by improving LDA to GGA in these calculations, the calculated phonon frequencies have remained almost ten percent below the experimental data, even though the calculated unit cell volumes are nearly equal to the experimental data. So, applying GGA has not considerably decreased the difference between the computational and experimental data. The effect of Pr doping on the eigenvalues and eigenvectors have also been investigated.     

Lattice dynamics of cubic PbTiO3 by inelastic neutron scattering

High-temperature dispersion relations of the phonon modes in a cubic PbTiO₃ single crystal have been investigated along the [ξ 0 0] and [ξ ξ 0] directions by inelastic neutron scattering. Above T _c, the phonon dispersions are only temperature-dependent close to the Brillouin zone centre where the mode softening comes through. The measurements indicate large cubic anisotropy of the elastic tensor and relatively low anisotropy of the soft mode dispersion. The differences from an earlier inelastic neutron scattering study are discussed.     

PrBa2Cu3O6+x(x=1,0.3)中Pr价态随氧含量的变化

报道了陶瓷和c轴取向薄膜 PrBa₂Cu₃O_6+x(x=1,0.3)材料的红外反射光谱，通过比较区分出该材料的沿着c轴振动和沿着a-b平面振动的声子模，PrBa₂Cu₃O_6+x和RBa₂Cu₃O_6+x(x=1-0,R=Y和稀土元素)有类似的晶体结构，分析和比较它们的声子谱，其中尤其是Pr和Y,Pr和其它稀土元素 关键词：     

Low-temperature properties of ordered Cu<Subscript>3</Subscript>Pd-based alloys

The effect of atomic disordering and alloying with d elements (Fe, Pd, Cu) on the transport and magnetic properties of Cu₃Pd alloys has been investigated at low temperatures (T < 80 K) in strong magnetic fields (H ≤ 8 MA/m). The specific features of the crystal structure and temperature and field dependences of the electrical resistance, magnetoresistance, Hall effect, and magnetic susceptibility of Cu₇₂Pd₂₈, Cu₇₅Pd₂₅, Cu₈₀Pd₂₀ and Cu_74.5Pd_24.5Fe₁ alloys are discussed.     

First principles lattice dynamical study of the cubic antiperovskite compounds AsNBa3 and SbNBa3

An ab initio pseudopotential plane wave method using linear response approach has been employed to study the lattice dynamics of two cubic antiperovskites AsNBa₃ and SbNBa₃. The bulk properties, elastic constants, phonon dispersion curves, phonon density of states and temperature dependent thermodynamic quantities of both antiperovskites are obtained. The calculated lattice constants, elastic and bulk properties are compared with the available theoretical data. This is the first systematic and quantitative prediction of phonon and thermodynamical properties of these antiperovskite compounds.     

Atmospheric corrosion of different Fe-based alloys in nanocrystalline state

Nanocrystalline Fe-based alloys are interesting for their soft magnetic properties. Because these alloys are potentially applicable in outdoor-working components, their corrosion behaviour requires careful analysis. This work presents the results of the atmospheric corrosion tests in industrial and rural environments performed for up to 6 months. We compared the corrosion behaviour of two different compositions of NANOPERM-type alloys: Fe_87.5Zr_6.5B₆ and Fe₇₆Mo₈Cu₁B₁₅ with classical FINEMET alloys of the nominal composition of Fe_73.5Cu₁Nb₃Si_13.5B₉ type. The techniques of Mössbauer spectroscopy, conversion electron Mössbauer spectroscopy, X-ray diffraction and transmission electron microscopy have been employed to compare their corrosion rate, characterize corrosion products and inspect the structural changes of the nanocrystalline structure. It was found that the Si-containing FINEMET alloys are the most corrosion-resistant whereas worse corrosion properties were observed for molybdenum-containing Fe₇₆Mo₈Cu₁B₁₅ alloy. The corrosion product formed on the surface of NANOPERM-type alloys showed a needlelike morphology and a poor crystalline order and has been identified as lepidocrocite, γ-FeOOH.     

Enhanced Fröhlich interaction of semiconductor cuprous oxide films determined by temperature‐dependent Raman scattering and spectral transmittance

Anomalous low temperature behaviors in cuprous oxide (Cu₂O) film grown on quartz substrate have been investigated by temperature‐dependent Raman and transmittance spectra. The longitudinal optical components of two Γ₁₅‐ phonon modes become sharper and more intense at a low temperature. It can be found that the highest‐order electronic transition located at 6.4 eV exhibits a minimum transmittance near 200 K. Correspondingly, the variations from phonon intensity ratios reveal obvious anomalies with the decreasing temperature, indicating the existence of strong electron–phonon coupling mediated by Fröhlich interaction in the Cu₂O films below the temperature of 200 K. Copyright © 2012 John Wiley & Sons, Ltd.     

机械合金化Fe100-xCux体系的X射线吸收精细结构研究

利用X射线吸收精细结构(XAFS)方法研究机械合金化制备的Fe_100-xCu_x(x=0,10,20,40,60,70,80,100,x为原子百分比)合金中Fe和Cu原子的局域环境结构.对于Fe_100-xCu_x(x≥40)二元混合物,球磨160h后,Fe原子的近邻配位结构从bcc转变为fcc,但Cu原子的近邻结构保持其fcc不变.与之相反,在Fe₈₀Cu₂₀和Fe₉₀Cu₁₀(x≤20)合金中,Fe原子的近邻配位保持其bcc结构而Cu原子的近邻配位结构从fcc转变为bcc结构.XAFS结果还表明,fcc结构的Fe_100-xCu_x样品中Fe的无序因子σ(0.0099nm)比bcc结构的Fe_100-xCu_x中的σ(0.0081nm)大得多;并且在机械合金化Fe_100-xCu_x(x≥40)样品中Fe原子的σ(0.0099nm)比其Cu原子的σ(0.0089nm)大.这表明机械合金化Fe_100-xCu_x样品中Fe和Cu原子可以有相同的局域结构环境但不是均匀的过饱和固溶体,而是由Fe富集区和Cu富集区组成的合金.我们提出互扩散和诱导相变机理来解释在球磨过程中Fe_100-xCu_x合金产生从bcc到fcc和从fcc到bcc变化的结构相变 关键词： XAFS 100-xCu_x合金')" href="#">Fe_100-xCu_x合金 机械合金化