四元合金GaxIn1-xAs1-ySby的禁带宽度与组分关系的计

GalnAsSb是直接带隙、窄禁带的半导体材料,其波长范围为0. 87-12μm,粗盖了2-4 m, 3-5μm和8-12μm三个重要的红外应用波段,可制作室温下工作的红外光电器件,在光纤通信、环境监测、资源勘探、空间技术及军事等方面有广泛的应用前景.     

Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_xZn_1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_xZn_1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_xZn_1-xOO ternary alloys first decreases,then increases with the increasing pressure.     

Phonon dispersions in random alloys: a method based on special quasi-random structure force constants

In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have developed a method to calculate the dynamical matrix, with respect to the wavevector space of the ideal lattice, by averaging over the force constants of a special quasi-random structure. Without additional approximations beyond standard density functional theory, the present scheme takes into account the local atomic position relaxations, the composition disorder, and the force constant disorder in a random alloy. Numerical results are presented for disordered Cu(3)Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.     

Second-order small perturbation method for transmission from dielectric rough surfaces

Although the small perturbation method (SPM) for rough surface scattering has been studied extensively in problems in optics, remote sensing and propagation, there are fewer studies on rough surface transmission by the SPM. In this paper, from Huygens’ principle and the extinction theorem, the SPM is used to derive the transmitted field to the second order, and expressions for the bidirectional transmission coefficient and the total surface transmittance to the second order are developed for the random rough surface. The refined expressions can be applied to the situations where the transmission characteristics of a random rough surface need to be more accurately calculated. For example, to calculate the brightness temperature of stratified rough media by the incoherent method, we have to know the bidirectional transmission coefficient or transmittance of random rough surface as accurately as possible. The accuracy of the presented expressions is verified through the conservation of energy. It is shown that the transmission characteristics calculated by SPM to the first order violate conservation of energy, whereas solutions to the second order conform to energy conservation much better. This is particularly important for the calculation of transmittance or emissivity.     

Local magnetic moment calculation in random Cu-Ni and Fe-Cr alloys

A simple method to calculate the local magnetic moments in random binary alloys has been developed within the Coherent Potential Approximation. Such a method has been applied to the case of Cu-Ni and Cr-Fe ferromagnetic alloys. The results have been compared with the experimental data obtained from neutron scattering experiments.     

Nucleation of deformation twins in nanocrystalline fcc alloys

An earlier dislocation model for predicting the grain size effect on deformation twinning in nanocrystalline (nc) face-centred-cubic (fcc) metals has been found valid for pure metals but problematic for alloys. The problem arises from the assumption that the stacking-fault energy (γ_SF) is twice the coherent twin-boundary energy (γ_fcc), which is approximately correct for pure fcc metals, but not for alloys. Here we developed a modified dislocation model to explain the deformation twinning nucleation in fcc alloy systems, where γ_SF ≠ 2γ_twin. This model can explain the differences in the formations of deformation twins in pure metals and alloys, which is significant in low stacking-fault energy alloys. We also describe the procedure to calculate the optimum grain size for twinning in alloy systems and present a method to estimate γ_twin.     

Band-gap bowing and p-type doping of (Zn,Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N_O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.     

Cu掺杂对TiNi合金马氏体相变路径影响的第一性原理研究

不同浓度的Cu元素掺杂会极大地影响TiNi二元合金的物理性质和相变行为.为了解释其中的物理机制,本文通过第一性原理计算,对TiNi和Ti_(50)Ni_(25)Cu_(25)的相变机制和相稳定性进行了计算和讨论.通过计算Cu掺杂前后立方相到正交相、再到单斜相过程中的相变路径和相变势垒,解释了Cu掺杂对二元合金TiNi相变过程的影响.计算结果表明:TiNi合金的正交相和单斜相之间存在一个大小为1.6meV的相变势垒;而对于Ti_(50)Ni_(25)Cu_(25),这两个相之间的相变势垒大小至少为10.3meV,如此大的一个相变势垒意味着Ti_(50)Ni_(25)Cu_(25)合金的正交相很难跨过势垒相变到单斜相.     

Failure of Linear-Response-Theory for NaK Alloys

As we previously did for Na, we calculate the Gibbs free energy of liquid and solid K using linear-response-theory and molecular dynamics to obtain its melting temperature. The agreement with experiment is even better than that obtained for Na. We then attempted to determine the formation enthalpy of liquid and solid NaK alloys without success and discuss possible reasons for the failure of the method to yield agreement with experiment.     

Cellular approximation of the method of the model electron density functional. Alloys of alkali metals

The expression obtained in Part 1 of this work for the total energy of a disordered binary substitution alloy is employed to calculate the thermodynamic characteristics of alloys of the systems Na-Rb, Na-Cs, Li-Na, Li-K, k-Rb, Rb-Cs, K-Cs, Na-K. A model expression, whose parameters are calculated starting from the equilibrium characteristics of the metals studied, is employed to describe the energy of interaction of ions with conduction electrons. In order to calculate the properties of alloys no additional parameters are introduced into the theory, but rather the values of the parameters of the pure components are employed.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 77–83, May, 1991.     

Electronic properties of austenite and martensite Fe-9%Mn alloys

We calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).      

A self-consistent TB-LMTO-augmented space recursion method for disordered binary alloys

We developed a complete self-consistent TB-LMTO-Augmented space recursion (ASR) method for calculating configurational average properties of substitutionally disordered binary alloys. We applied our method to fcc based Cu-Ni, Ag-Pd for different concentrations of constituent elements and body-centered cubic based ferromagnetic Fe-V (50-50) alloy. For this systems we investigated the convergence of total energy and l-dependent potential parameters, charges, magnetic moment, energy moments of density of states with the number of iterations. Our results show good agreement with the existing calculations and also with the experimental results where it is available. The Madelung energy correction due to the charge transfer has also been included by the method developed by Ruban et al.     

Stillinger–Weber parameters for In and N atoms

A Stillinger–Weber (SW) type empirical potential for InN is presented in order to realistically describe the atomic structures of In_xGa_1−xN alloys and to calculate the deformation induced by In-rich clusters in InGaN/GaN quantum wells. The SW parameters are optimized by fitting the lattice parameters and the elastic constants of InN in wurtzite and zinc-blende structure, and comparing the energy dependence of the atomic volume in the two configurations. With these parameters, the distribution of indium in random, ordered and cluster configurations of InGaN alloys is investigated. Bond lengths, atomic energies, formation enthalpies and local deformation are calculated and compared with the experimental values.     

Occupation of energy bands by electrons in transition metals and alloys

A method is proposed for calculating the degree of occupation of energy bands by electrons with variously directed spins in transition metals and their alloys in a ferromagnetic state. The method is used to calculate the degree of occupation of bands in metals of the first transition period and in several binary and ternary alloys based on these metals.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 64–71, September, 1977.     

First-principles study of the structural and elastic properties of AuxV1–x and AuxNb1–x alloys

Ab initio total energy calculations, based on the Exact Muffin-Tin Orbitals (EMTO) method in combination with the coherent potential approximation (CPA), are used to calculate the total energy of Au_xV_1–x and Au_xNb_1–x random alloys along the Bain path that connects the body-centred cubic (bcc) and face-centred cubic (fcc) structures as a function of composition x (0 ≤ x ≤ 1). The equilibrium Wigner–Seitz radius and the elastic properties of both systems are determined as a function of composition. Our theoretical prediction in case of pure elements (x = 0 or x = 1) are in good agreement with the available experimental data. For the Au–V system, the equilibrium Wigner–Seitz radius increase as x increases, while for the Au–Nb system, the equilibrium Wigner–Seitz radius is almost constant. The bulk modulus B and C₄₄ for both alloys exhibit nearly parabolic trend. On the other hand, the tetragonal shear elastic constant C′ decreases as x increases and correlates reasonably well with the structural energy difference between fcc and bcc structures. Our results offer a consistent starting point for further theoretical and experimental studies of the elastic and micromechanical properties of Au–V and Au–Nb systems.     

Kondo effect in a magnetic field and the magnetoresistivity of kondo alloys

The effect of a magnetic field on the spectral density of a S = 1/2 Kondo impurity is investigated at zero and finite temperatures by using Wilson's numerical renormalization group method. A splitting of the total spectral density is found for fields larger than a critical value H(c)(T = 0) approximately 0.5T(K), where T(K) is the Kondo scale. The splitting correlates with a peak in the magnetoresistivity of dilute magnetic alloys which we calculate and compare with the experiments on CexLa1-xAl2,x = 0.0063. The linear magnetoconductance of quantum dots exhibiting the Kondo effect is also calculated.     

Law of addition in random matrix theory

We discuss the problem of adding random matrices, which enables us to study Hamiltonians consisting of a deterministic term plus a random term. Using a diagrammatic approach and introducing the concept of “gluon connectedness”, we calculate the density of energy levels for a wide class of probability distributions governing the random term, thus generalizing a result obtained recently by Brézin, Hikami and Zee. The method used here may be applied to a broad class of problems involving random matrices.     

First-principles study of structural,electronic,and optical properties of cubic InAs_xN_yP_(1-x-y) triangular quaternary alloys

In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave(FP-LAPW)method based on density functional theory(DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach(LDA) and Tran–Blaha modified Becke–Johnson(TB-m BJ) approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.     

p-type doping of GaInNAs quaternary alloys

Using the first-principles band-structure method, we investigate the p-type doping properties and band structural parameters of the random Ga1−xInxN1−yAsy quaternary alloys. We show that the MgGa substitution is a better choice than ZnGa to realize the p-type doping because of the lower transition energy level and lower formation energy. The natural valence band alignment of GaAs and GaInNAs alloys is also calculated, and we find that the valence band maximum becomes higher with the increasing In composition. Therefore, we can tailor the band offset as desired which is helpful to confine the electrons effectively in optoelectronic devices.     

Analysis of long crack lines in paper webs

A differential cluster variation method (DCVM) is proposed for analysis of spinoidal decomposition in alloys. In this method, lattice symmetry operations in the presence of an infinitesimal composition gradient are utilized to deduce the connection equations for the correlation functions and to reduce the number of independent variables in the cluster variation analysis. Application of the method is made to calculate the gradient energy coefficient in the Cahn-Hilliard free energy function and the fastest growing wavelength for spinodal decomposition in Al-Li alloys. It is shown that the gradient coefficient of congruently ordered Al-Li alloys is much larger than that of the disordered system. In such an alloy system, the calculated fastest growing wavelength is approximately 10 nm, which is an order of magnitude larger than the experimentally observed domain size. This may provide a theoretical explanation why spinodal decomposition after a congruent ordering is dominated by the antiphase boundaries.Received: 17 November 2003, Published online: 2 April 2004PACS: 64.75. + g Solubility, segregation, and mixing; phase separation - 81.30.-t Phase diagrams and microstructures developed by solidification and solid-solid phase transformations - 05.70.Ln Nonequilibrium and irreversible thermodynamics