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.     

Property-composition correlations and short-range order in bcc and fcc binary solid solutions

The properties of an ordering solid solution are substantially dependent on the long-range and short-range order parameters; a method is given for representing a binary solid solution as a set of cluster components whose short-range order parameters are incorporated out to the second coordination sphere. The scheme is illustrated via the lattice parameter and Debye temperature for Ti-Mo alloys (bcc lattice) and via the magnetic moment of Fe-Pd alloys (fcc lattice). The method allows one to describe nonmonotonic composition-property relationships and to define the values of properties for ordered structures.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 18–24, February 1978.     

Zn-Mg合金的长程Finnis-Sinclair势

通过拟合Mg的晶格能、晶格常数、弹性常数,并将其与前人的结果相比较后获得了描述Mg的最优长程Finnis-Sinclair(F-S)势函数参数,使用同样方法并引入修正因子后得到了Zn的长程F-S势参数.基于单质Zn,Mg的F-S势参数,进一步拟合合金Mg₂₁Zn₂₅,MgZn₂,Mg₂Zn₁₁的晶格常数、晶格能获得Zn-Mg原子对的F-S势参数,构建了整套描述Zn-Mg合金的长程F-S势参数.在此 关键词： 长程Finnis-Sinclair势 Zn-Mg合金 分子动力学模拟     

Ground-state magnetovolume effects in alloys

We present a general theory for the magnetic contribution to the lattice parameters of ferromagnetic alloys of type A_χB_1?χ. This contribution is obtained as a function of χ. Calculations are given for the Fe-Co alloys and are in reasonable agreement with experiment. General trends in transition metal alloys are also found to be in agreement with the theory. The connection of the magnetovolume effect with the local moments on the various atoms is stressed. The effect is seen to be a sensitive probe of local magnetic order.     

Low-frequency optical spectra of lattice vibrations of the Hg<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Zn<Emphasis Type="Italic">x</Emphasis>Te alloy

The paper reports on assignment of lattice reflection spectra of the Hg_1?x Zn_x Te alloys (x = 0.10, 0.35, and 0.55) measured in the 40–300-K temperature interval and on a comparative analysis of the lattice vibration parameters for two alloy systems, HgZnTe and HgCdTe, in the low-frequency optical vibration region (the region of the anomalous Hg-Te vibrational mode in HgTe). While the parameters of the fundamental lattice modes are closely similar, the temperature dependences of the low-frequency modes of the two alloy systems are radically different. Their thermal activation energies for the HgZnTe and HgCdTe alloys are 3.3 and 50.0 meV, respectively. The results of the experiment are treated in terms of the double-well potential model for the Hg atom in the alloy lattice.     

Changes of the lattice parameter in Al 3d alloys due to the virtual bound state

The measurements of the lattice parameter of $\text{Al}$Sc alloys indicate that the change in the lattice parameters of $\text{Al}$ 3d alloys is influenced both by the density of states and the atomic volume effects. Using an interpolation method we subtract from our experimental data the effect of the atomic volume and compare the remaining change in the lattice parameter, with the virtual bound state theory. Good agreement between the theory and experiment is found.     

Significant correlation between macroscopic and microscopic parameters for the description of localized plastic flow auto-waves in deforming alloys

Understanding of mechanical properties of materials and a possibility to predicting them from ab initio calculations have fundamental importance for solid state theory. In this work we establish a significant correlation between the product of the macroscopic parameters of localized plastic flow auto-waves in deforming alloys, their length and propagation rate and the product of the microscopic (lattice) parameters of these materials, the spacing between close-packed planes of the lattice and the rate of transverse elastic waves. Thus, these products can be regard as invariants of plastic and elastic deformation processes, respectively. Moreover, the established regularity suggests that the elastic and the plastic processes simultaneously involved in the deformation are closely related. Our work also demonstrates that ab initio simulations can be used for the prediction of parameters of localized plastic flow auto-waves in deforming alloys.     

Structural characterization of pseudo-binary semiconducting alloys using molecular simulations

Monte Carlo simulations with the Keating model have been performed to predict the lattice constant and bond length variations with composition for pseudo-binary semiconducting alloys. In general, it is observed that the deviations of the lattice constants from Vegard's law predictions are larger as the lattice mismatch between the constituent binaries increases. Further, it is noted that these alloys have partial virtual crystal model characteristics and tend to be more towards the flexible (floppy) crystal limit as compared to the rigid crystal limit. The topological rigidity parameters are bond-type dependent. The angular deviations from perfect tetrahedral structure are also measured.     

The effect of the violation of Vegard's law on the optical bowing in Si1 − xGex alloys

The effect of the deviation of the lattice parameters from Vegard's rule on the optical bowing of the fundamental gap in Si_{1 − x}Ge_x semiconductor alloys is discussed. Our computations are based on the pseudopotential method. To make allowance for the chemical disorder, the virtual-crystal approximation is used, including a correction to the alloy potential. Our results show that the bowing parameter is highly improved when the lattice relaxation effect is included which indicates the importance of the lattice mismatch in the electronic band structure calculations of IV-IV semiconductor alloys.     

Mechanical properties of bcc Fe-Cr alloys by first-principles simulations

The effect of chromium content on the fundamental mechanical properties of Fe-Cr alloys has been studied by first-principles calculations. Within a random solid solution model, the lattice constants and the elastic constants of ferromagnetic bcc Fe_1?x Cr _x (0? · ?0.156) alloys were calculated for different compositions. With addition of Cr content, the lattice parameters of Fe-Cr alloys are larger than that of pure Fe solid, and the corresponding Young??s modulus and shear modulus rise nonmonotonically with the increasing Cr content. All alloys (except 9.4 at% Cr) exhibit less ductile behavior compared with pure bcc Fe. For the Fe_1?x Cr _x (0? · ?0.156) alloys, the average magnetic moment per atom decreases linearly with the increasing Cr concentration.     

用赝势微扰法计算某些半导体的能带结构(用于GaAs,GaP和Ga[As1-xPx]合金)

用赝势微扰法计算了GaAs,GaP和Ga[As_1-xP_x]合金的能带。赝势选择的原则是使计算所得直接能隙和间接能隙与实验值相符合。计算结果表明,不但能带次序准确,而且与室温下的实验值符合得很好。基于由GaAs到GaP晶格常数和赝势是线性变化的假设,计算了GaP含量为20％,50％和80％时Ga[As_1-xP_x]合金的能带。当GaP含量为41％时,直接能隙和间接能隙相等,这一数值刚好是Spitzer和Fenner的实验值的平均值。此时,由于很好满足光激射器p-n结所要求的条件,因此可望在光激射器中得到应用,它们的能带也就有一定的参考价值。     

Pressure effect on magnetic moments in ordered Ni3Mn and disordered Ni100−x Mn x alloys: ab initio calculation and experiment

We have revealed a substantial difference in the pressure behavior of magnetization of the ordered Ni₃Mn and the disordered Ni₇₅Mn₂₅ and Ni₈₀Mn₂₀ alloys in the pressure range up to 1.2 GPa. To explain in detail the peculiarities of magnetic properties of the Ni-rich NiMn alloys, the reference electronic structure of the alloys was calculated using the tight-binding linear muffin-tin orbital approach. The effect of disorder was described by the coherent potential approximation. The theoretical ab initio calculations (with changes of the lattice parameters up to 1%) elucidated the pressure stability of the magnetic Mn moments and revealed that the very pronounced decrease in the magnetization of the disordered alloys under pressure is caused by the relatively small change in portion of the Mn moments with parallel and anti-parallel orientation with respect to the total moment. The quantitative agreement with experiment has been reached for the pressure parameters dln M/dP.     

Influence of interatomic correlation effects on short-range order in hexagonal close-packed polycrystalline alloys

The first x-ray diffraction procedure suitable for the investigation of short-range order in polycrystalline alloys having a hexagonal close-packed (hcp) lattice is developed on the basis of the theory proposed by M. A. Krivoglaz for diffuse x-ray scattering by hcp single-crystal alloys. This procedure takes into account specific details of the crystal structure of the hcp lattice, in particular, the presence of two atoms in the unit cell and the close radii of the individual coordination spheres. The realistic character of the procedure is demonstrated experimentally in the example of hcp Mg-Dy and Mg-Tb alloys. The new procedure is used to calculate, for the first time, the modulating functions of linear and quadratic size effects in Mg-Dy and Mg-Tb alloys. It is shown that the size-effect modulating functions for coordination spheres with close radii have different characters, and their inclusion in diffuse scattering sets the stage for solving the problem of calculating the short-range order parameters on these spheres. Fiz. Tverd. Tela (St. Petersburg) 41, 2109–2115 (December 1999)     

Lattice specific heat and local density of states of Ni-based dilute alloys at low temperature

A detailed theoretical study of the low-temperature lattice specific heat of Ni-based dilute alloys has been carried out. Lattice Green’s function method has been used to calculate the local density of states of substitutional impurities and lattice specific heat in different alloys. The resonance condition has been investigated for possible occurrence of resonance modes. Except in NiCr and NiMn, low-frequency resonance modes have been obtained in all the alloys. However, no localized mode was obtained. The impurity-induced increase in lattice specific heat is explained on the basis of the obtained resonance modes. The calculation shows an excellent agreement with the measured lattice specific heat in these alloys     

Laws of modulated structure formation in isomorphous decomposing alloys

Types and parameters of the space distribution of precipitating-phase particles in isomorphous decomposing alloys having a cubic crystalline lattice are determined. For this purpose, an analytical expression for the anisotropic elastic potential is derived, and the elastic energy of the various space distributions is calculated. Results of an electron-microscopy investigation of some isomorphous decomposing alloys are also reported.     

Specific features of the properties of Hg-Te lattice vibrations in Cd1 − y Hg y Te alloys enriched with CdTe

In alloys (solid solutions) Cd_{1 ? y} Hg _y Te enriched with CdTe, the properties of Hg-Te lattice vibrations are determined by a single-well lattice potential for the Hg atom located at the center of the anion tetrahedron. The HgTe-enriched alloys retain the anomalous properties of Hg-Te lattice vibrations, which are determined by a double-well lattice potential for the Hg atom located in the off-center position at low temperatures; a shallower well of the potential for the Hg atom located at the center of the anion tetrahedron is filled upon thermal activation. The polarizability of the ion pair in the TO mode of Hg-Te lattice vibrations with the Hg atom located at the center of the anion tetrahedron for the CdTe-enriched alloys considerably exceeds the polarizability of the pair with the off-center Hg atom for the HgTe-enriched alloys.     

First-principles study of the structural,electronic and optical properties of the cubic triangular quaternary ZnxCdyHg1-x-yTe alloys under hydrostatic pressure

In the present computational study, we have explored the structural, electronic and optical properties of ZnTe, CdTe and HgTe binary compounds and their ternary alloys Zn_xCd_1-xTe, Zn_xHg_1-xTe and Cd_xHg_1-xTe as well as their ordered quaternary Zn_xCd_yHg_1-x-yTe alloys using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory. We have numerically estimated the total energies, the lattice parameters, the bulk moduli and their first pressure derivative using the generalized gradient approximation (GGA). The band structure is computed using the modified Becke-Johnson (TB-mBJ) approximation. Results of our study show a nonlinear dependence of the composition on the lattice constant, bulk modulus and band gap for the binary and ternary compounds as well as for the quaternary alloys. Additionally, the dielectric function, the refractive index and the loss energy were also reported. The pressure effect on the band gap energy and optical properties were also investigated and reported. Our results are in good agreement with experimental values and theoretical data available in the literature.     

Electronic structure and ground state parameters of Ru<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript><Emphasis Type="Italic">Me</Emphasis><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Al refractory alloys

The electronic structure and ground state parameters of B2 RuAl-based refractory alloys have been investigated in the framework of the density functional theory using the exact muffin-tin orbital method in combination with the coherent potential approximation. It has been demonstrated that the number of states at the Fermi level for the Ru_{1 − x} Me _x Al alloys as a function of the alloying metal content has a minimum, which indicates a change in the Fermi surface topology and the presence of specific features in the behavior of elastic constants. It has been concluded that the electronic structure of the alloys can be described in terms of the rigid band model. The nonlinear variations of the lattice parameters of the alloys has been explained.     

Computer simulation of the structure of MZr2 liquid and amorphous alloys

In the present study, we compare the structure of NiZr₂ and CuZr₂ disordered (liquid and amorphous) alloys. While Cu and Ni have similar atomic radii, the formation heats of these alloys differ by more than a factor of two. Moreover, the most stable crystal phase in the CuZr₂ alloy has the C11b lattice while the most stable phase in the NiZr2 alloy has the C16 lattice. Comparing these two alloys allows us to directly explore how the chemistry and atomic size affect the disordered phase structure. We find that all differences in the structures of the disordered alloys are readily explained by the smaller Ni–Zr separation driven by the higher heat of mixing and the structure of the disordered alloys does not necessarily resemble the local packing structure of their crystalline counterparts. Comparison of the disordered alloys and their most stable crystal phase structures explains the better glass formability of the CuZr₂ alloy.     

Structure and magnetic state of the films deposited by laser ablation of composite nickel and palladium targets

Transmission electron microscopy, electron diffraction, and vibrating-sample magnetometry are used to show that a metastable hcp structure can form in both nickel and Ni-Pd alloy films during alternating sputtering of the Ni and Pd components of composite targets. The hcp lattice parameters increase monotonically when the palladium content in a sputtered target increases in the range 0–75%. The ratio of the hcp lattice parameters c/a is close to the ideal ratio for the hcp lattice (1.63) within the limits of experimental error. In the as-deposited state, nickel and Ni-Pd alloy films with an hcp structure have no magnetic moment. Upon annealing, the films transform into a ferromagnetic state with an fcc structure. The concentration dependence of the lattice parameter of the fcc solid solution a ₀ is found to exhibit a positive deviation from Vegard’s law, which is characteristic of alloys with a concave liquidus line.