立方结构Fe基磁性材料弹性系数第一性原理计算

通过赝势平面波法(CASTEP)及全电势线性缀加平面波法(FLAPW)，以bcc-Fe为对象，研究第一性原理计算立方结构Fe基磁性材料弹性系数的方法，分析影响计算立方结构Fe基磁性材料弹性系数准确度的各项因素. 结果表明，在第一性原理弹性系数计算中，晶格常数是决定弹性系数计算准确度的关键因素；势函数的选择也会影响计算准确度. 使用全电势基矢的FLAPW法可以得到更为精准的弹性系数计算结果. 计算得到bcc-Fe的弹性系数C₁₁，C₁₂，C₄₄分别为246 GPa，121 GPa，113 GPa，与实验值基本一致. 利用本方法，计算了新型Fe-Ga磁致伸缩材料的弹性系数C₁₁，C₁₂，C₄₄分别为207 GPa，166 GPa及108 GPa. 关键词： 弹性系数 磁致伸缩材料 赝势平面波法 全电势线性缀加平面波法     

具有立方晶系结构的多晶体材料的弹性常数——Y弹性常数

提出了一个新的物理参量“Ｙ弹性常数”,并阐述了其物理含义.并将其应用于具有立方晶系结构的多晶体材料,推导了立方晶系结构的多晶体材料的Ｙ弹性常数,通过算例与具有立方晶系结构的多晶体材料的X射线弹性常数进行了比较.运用这个Ｙ弹性常数进一步推导出的多晶体材料整体的机械弹性常数的表达式与Krner的研究结果完全符合. 关键词： Y弹性常数 立方晶系 多晶体材料     

Pressure dependence of elastic properties of wurtzite ZnO crystal

We present the pressure dependence of elastic properties of the wurtzite phase of ZnO undergoing wurtzite to the rocksalt phase transition. A simple Landau theory is developed to describe the structural phase transition between wurtzite to rocksalt phases observed in ZnO. We have defined the necessary order parameter of the wurtzite to the rocksalt phase transition. We present a detailed analysis of the pressure dependence of the elastic and shear constants of the wurtzite phase of ZnO. The theoretical predictions are in the line with experimental results.     

Elastic moduli and internal friction of nanocrystalline Pd and PdSi as a function of temperature

Resonant ultrasound spectroscopy was used to study the elastic constants and internal friction of two nanocrystalline palladium samples over the temperature range 3–300 K. The first material, nc-Pd, had a grain size of 80–100 nm and a density 93% of that of single-crystal bulk palladium. The second material, nc-PdSi containing 0.5 at.% Si, had a grain size of 15–22 nm and a density 97% of the single-crystal value. The bulk and shear moduli were significantly reduced in the nc-Pd material from that expected based on single-crystal data, the effect being greater for the bulk modulus. The moduli of nc-PdSi were reduced 4–5% from that based on crystalline Pd. As compared to previous reports of the elastic moduli of nanocrystalline palladium (grain size 5–15 nm) the present values for the larger-grained nc-Pd are comparable, but the present values for the smaller-grained nc-PdSi are considerably higher. An internal friction peak and a modulus defect were found in the nc-Pd material, but not in the nc-PdSi material. These effects are attributed to a relaxation process at the grain boundaries. The temperature dependence of the moduli is similar to that of crystalline palladium and is strongly influenced by electronic effects.     

有心立方晶格面间距的计算

提出了一种计算有心立方结构面间距的方法,并给出了几个简单算例．     

Theoretical study of structural energy, phonon spectra, and elastic constants of Rh and Ir

The transition metal pair potential (TMPP) is used to study band structure energy of Rh and Ir. Both metals are found to be most stable in fcc structure down to atomic volume 0.5V ₀. The pressure at 0.5V ₀ is found to be 5.235 Mbar and 9.216 Mbar in Rh and Ir, respectively. The TMPP is also used to study other properties of these metals like cohesive energy, phonon frequencies at observed volume. The bulk moduli and elastic constants of these metals at observed volume are calculated by including the volume contribution.     

双轴向列相液晶的表面能

利用双轴向列相液晶表面能对指向矢和序参量矩阵的旋转不变性,构造了与指向矢^a,^b,^c对易取向轴^a0,^b0,^c0的偏离有关的表面能Fs(a,b,c),以及与序参量矩阵有关的表面能Fs(Q),并得到两种表达式的等价形式.在Fs(a,b,c)和Fs(Q)中分别有四个和两个独立参量.为讨论上述独立参量的物理意义,假设一液晶分子对表面相互作用的简单模型,将液晶分子沿易取向轴^b0,^c0的双轴性取向看成是受到沿^b0,^c0两相互垂直的平均场作用的结果.为测量表面锚泊系数,考虑了三种简单形变位型,即在外磁 关键词： 液晶 弹性能 表面能     

First-principles prediction of crystal structure and physical properties of ScB3

The crystal structure of ScB₃ is seeked by combining the developed particle swarm optimisation algorithm for crystal structure prediction with first-principles calculations. A new monoclinic phase with the C2/m symmetry is predicted successfully, which is energetically more superior to the early reported R-3m-, P2₁/m-, P6₃/mmc-, P-6m2-, Pnma-, and Pm-3m-type structures in the pressure range from 0 to 100?GPa. The obtained elastic constants and phonon dispersion curve reveal that the C2/m-ScB₃ is mechanically and dynamically stable. The predicted large bulk module, high shear modulus, small Poisson’s ratio as well as the considerable hardness indicate that the C2/m-ScB₃ has outstanding mechanical property. Meanwhile, the dependences of the bulk modulus and Young’s modulus of ScB₃ on the crystal orientation are investigated theoretically. Through applying the strain–stress method, the ideal tensile and shear strengths along different crystal directions are also estimated, and the obtained results confirm that the shear mode dominates the failure mode in the C2/m-ScB₃ structure and it is intrinsically a hard material. The electronic structure calculation and chemical bonding analysis illustrate that the strong covalent B-B and Sc-B bonds are responsible for its structural stability and high hardness.     

具有六方晶系结构的多晶体材料弹性常数——Y弹性常数

利用最近提出的新的物理参量——Ｙ弹性常数,将其应用于具有六方晶系结构的多晶体材料.推导了六方晶系结构的多晶体材料之Ｙ弹性常数,通过算例与具有六方晶系结构的多晶体材料之X射线弹性常数进行了比较.运用这个Ｙ弹性常数进一步推导出的多晶体材料整体之机械弹性常数的表达式与Kneer的研究结果中的表达式虽然形式不同,但针对具体材料所计算的结果却完全符合. 关键词： Y弹性常数 六方晶系 多晶体材料     

高压下固态Kr弹性性质、电子结构和光学性质的第一性原理计算

采用密度泛函理论中平面波基矢,模守恒赝势结合局域密度近似以及广义梯度近似对固态Kr在高压下的结构以及弹性性质进行了研究, 通过计算发现弹性常数,Debye温度以及声速都随压力的增大而增大,所计算的弹性常数与实验和其他的理论符合的很好. 利用Debye模型得到了固态Kr的热力学性质, 熵随压力的增大而减小,随温度升高而升高;而定容热容C_v,定压热容C_p则随温度升高而升高,而且C_v在达到一定温度时趋于定值,所得的热力学性质和实验值是相符的．最后还预测了固态Kr在高压下的电子结构和光学性质, 计算结果表明随压力的增加固态Kr的前沿能带变窄,光吸收系数增大,吸收峰增宽,电子更容易发生跃迁,固态Kr有可能转化为半导体． 关键词： Kr 第一性原理 弹性常数 光学性质     

Mg2Sn电子结构及热力学性质的第一性原理计算

采用基于第一性原理的赝势平面波方法系统地计算了Mg₂Sn基态的电子结构、弹性常数和热力学性质.计算结果表明Mg₂Sn的禁带宽度为0.1198eV.运用线性响应方法确定了声子色散关系和态密度,得出Mg₂Sn的热力学性质如等容比热和德拜温度.计算Mg₂Sn的热导率并与实验数据相比较. 关键词： 第一性原理 电子结构 弹性常数 热力学性质     

Two-photon absorption and energy band structure of orthorhombic Hg2Cl2 crystals

Dependence of two-photon absorption (TPA) rate on the state of polarization of a laser beam is investigated in the low-temperature orthorhombic modification of Hg₂Cl₂ crystals. Theoretical calculations of the dependence of TPA rate on the direction of polarization vector of the beam are performed for centrosymmetric points, Y, Z, T, R andS of the Brillouin zone. The domain structure of real crystals is taken into consideration and it is shown that periodicity of the polarization dependence may indicate whether TPA is due to transitions either at, Y, Z, T orR, S points. The polarization dependence of TPA cannot, however, distinguish between points inside these two groups. Comparison of theory with a low-temperature (T 8·5 K) experimental curve of polarization dependence is discussed. It is shown that the experiment can be explained in main features by a model of noninteracting oriented linear dipoles. Further, on the basis of TPA measurements, a simple energy band structure of Hg₂Cl₂ is proposed regarding Hg₂Cl₂ crystal as a linear chain of molecules.The authors express thanks to Dr. . Barta for supplying the Hg₂Cl₂ crystals, Dr. Z. Bryknar for critical comments and Dr. B. Velický for stimulating discussion. We thank also Dr. V. Kohlová for assistance during measurement.     

Spinodal twinning of a deformed crystal

We propose the possibility of a spinodal mechanism for deformation twinning in addition to the nucleation and growth mechanism assumed in all existing studies of twinning, using the thermodynamic stability analysis of a homogeneously deformed crystal by examining its energy landscape as a function of strain along the twinning direction obtained from first-principles calculations. Twinning occurs continuously owing to thermodynamic instability with respect to twinning at large shear strains, whereas it can only take place through the nucleation and growth mechanism at small shear strains.     

Stiffness matrix invariants to validate the characterization of composite materials with ultrasonic methods

This paper presents a method of testing the ultrasonic measurements of the stiffness matrix, and the identification of the anisotropic behaviour, of composite materials. Some linear combinations of elastic constants are invariants for a rotation around an axis of symmetry. If the stacking sequence is the only parameter which changes in a set of long-fibre composites made of the superimposition of plies, the composites must own these invariants. So, PEEK-carbon fibre composite samples were constructed in this way to measure their elastic properties by immersion and contact ultrasonic methods, and to compare the results with predicted invariants. By changing the stacking sequence of plies three anisotropic models are tested: orthotropic, hexagonal and quadratic. Measurements of ultrasonic velocities in various planes of propagation permit the identification of the elastic constant and invariants. From the invariance of these linear combinations, the precision of the three-dimensional effective moduli can be estimated.     

Lattice dynamic investigation of the Raman and infrared wavenumbers of orthorhombic R2BaNiO5 (R = Y,Gd) oxides in Immm structure

A short‐range force constant model has been applied to investigate the Raman and the infrared wavenumbers in R₂BaNiO₅ (R = Y, Gd) in their orthorhombic phase of space group Immm. Calculations of zone‐center phonons are made with seven stretching and four bending force constants. The force constants are evaluated by fitting nine Raman and two infrared modes. Two Raman modes are reassigned on the basis of group theoretical calculations. The calculated Raman and infrared modes show good agreement with the observed values. The infrared values are assigned for the first time in these oxides. Copyright © 2006 John Wiley & Sons, Ltd.     

Elastic constants of galena down to liquid helium temperatures

The elastic constants of single crystal galena have been determined from the measured ultrasonic velocities down to liquid helium temperature. A cryostat incorporating an arrangement to inject the liquid bonding material at low temperature is described. At 5 K, the values of elastic constants are C₁₁=14.9₀, C₁₂=3.5₁ and C₄₄=2.9₂×10¹⁰ N/m².     

After-Effects of Electrolytically diffused hydrogen in the second-order elastic coefficient of poynting’s effect in nickel and steel

Summary If hydrogen is diffused electrolytically in a metal, it subsequently escapes out if the metal is left to itself. However this hydrogen-treated metal does not totally regain the original magnitudes of its various physical properties,e. g., thermo e.m.f., electrical resistivity, elastic modulii etc. This effect has also been observed in the second-order elastic effect (the Poynting effect) in nickel and two varieties of steel. Measurements were carried out first before hydrogen diffusion. The samples were electrolytically diffused with hydrogen and the left to themselves for a few days and the measurements were repeated. The changed values of the coefficient of Poynting effect are discussed in terms of the dislocations created by in-and out-going hydrogen. Now retired     

Determination of elastic,piezoelectric,and dielectric constants of an R:BaTiO₃ single crystal by Brillouin scattering

From the sound velocity measured using the Brillouin scattering technique,the elastic,piezoelectric,and dielectric constants of a high-quality monodomain tetragonal Rh:BaTiO3 single crystal are determined at room temperature.The elastic constants are in fairly good agreement with those of the BaTiO3 single crystal,measured previously by Brillouin scattering and the low-frequency equivalent circuit methods.However,their electromechanical properties are significantly different.Based on the sound propagation equations and these results,the directional dependence of the compressional modulus and the shear modulus of Rh:BaTiO3 in the(010) plane is investigated.Some properties of sound propagation and electromechanical coupling in the crystal are discussed.