Effect of Zr concentration on the mechanical and thermodynamic properties of NbIr3 intermetallic compounds from theoretical estimations

ABSTRACT

The iridium is an important metal which has excellent resistance to corrosion at high temperature. L1₂ intermetallic compounds i.e. Ir₃Nb and Ir₃Zr, with similar lattice parameters are ideal for working at high temperature. They are fully soluble due to their low lattice misfit. A first-principle investigation into the effect of doping Zr with different concentrations on the electronic structure, mechanical and thermodynamic properties of NbIr₃ has been studied to prompt the development of novel high-temperature materials. Nine Zr_xNb_8?xIr₂₄ compounds are carefully considered. The results show that adding Zr into these compounds can strengthen their structural stability and ductility. Nevertheless, it reduces the elastic modulus and elastic stiffness. Simultaneously, with the increase of Zr content, the thermodynamic properties of these compounds decrease. It is also found that the changes of elastic modulus are mainly attributed to the variations of bonds in these compounds.     

On the generation and annealing of dangling bond defects in hydrogenated amorphous silicon

We show that, through the diffusive re-arrangement of Si-H bonds, the a-SiH lattice is able to establish thermal equilibrium between the densities of band tail trapped charge carriers and dangling bond defects. When this equilibrium is disturbed by changes in temperature, carrier injection or illumination, dangling bond defects have to be generated or annealed out via H-diffusion processes. Based on the concept of charge-induced bond breaking, we develop a mathematical formalism for the diffusive re-arrangement of Si-H bonds and show that our formalism can account for a variety of observations that have been made in the context of defect-generation and annealing experiments.     

Amplification and saturation in a CO2 waveguide amplifier

An ir CO₂, dc current pumped, optical waveguide (WG) amplifier has been built, and its active medium optical parameters measured for several CO₂ emission lines, and their dependence from active medium total pressure, discharge current and temperature was investigated.High gain is found which, coupled with relatively high saturation power in the WG fundamental mode and ease of fabrication with this technology in long (up to 1.5 m) lengths, indicates promising use to efficiently amplify high spectral and spatial purity output of a short, highly tunable WG laser up to power levels suited for nonlinear spectroscopy and optical pumping. The dependence of the small signal gain coefficient and of the saturation parameter for individual rotational lines on the radiation intensity was computed using experimentally known parameters of the discharge plasma. The computation was carried out using the two mode rate equation approach for CO₂–N₂–He gas mixtures. A satisfactory agreement between theoretical and experimental results was obtained.Work supported by G.N.S.M.-C.N.R. and M.P.I.     

A simple model for magnetic after-effects in magnetite at room temperature

Magnetic after-effects in vacancy-doped magnetite at room temperature are considered on the basis of a statistical thermodynamic treatment. In this paper we study the kinetics of a very small vacancy concentration distributed on the four non-equivalent octahedral sites of the inverse spinel structure. It is to be noted that satisfactory agreement is found between recent experimental results and the theoretical model.     

蒿属三种药用植物营养器官的解剖学研究

本文对大籽蒿、野艾、椒蒿的营养器官进行了组织形态学的观察.分析了药用植物的解剖学特征与药用成份的贮藏、运输和分泌的关系.并总结出这三种植物的茎与叶的显微结构特征可做为鉴别不同种和药材真伪的依据.     

Nonlinear dynamics of the heartbeat: I. The AV junction: Passive conduit or active oscillator?

Under physiologic conditions, the AV junction is traditionally regarded as a passive conduit for the conduction of impulses from the atria to the ventricles. An alternative view, namely that subsidiary pacemakers play an active role in normal electrophysiologic dynamics during sinus rhythm, has been suggested based on nonlinear models of cardiac oscillators. A central problem has been the development of a simple but explicit mathematical model for coupled nonlinear oscillators relevant both to stable and perturbed cardiac dynamics. We use equations describing an analog electrical circuit with an external d.c. voltage source (V₀) and two nonlinear oscillators with intrinsic frequencies in the ratio of 3:2, comparable to the SA node and AV junction rates. The oscillators are coupled by means of a resistor. 1:1 (SA:AV) phase-locking of the oscillators occurs over a critical range of V₀. Externally driving the SA oscillator at increasing rates results in 3:2 AV Wenckebach periodicity and a 2:1 AV block. These findings appear with no assumptions about conduction time or refractoriness. This dynamical model is consistent with the new interpretation that normal sinus rhythm may represent 1:1 coupling of two or more active nonlinear oscillators and also accounts for the appearance of an AV block with critical changes in a single parameter such as the pacing rate.     

On solving energy-dependent partitioned eigenvalue problem by genetic algorithm: The case of real symmetric Hamiltonian matrices

An energy-dependent partitioning scheme is explored for extracting a small number of eigenvalues of a real symmetric matrix with the help of genetic algorithm. The proposed method is tested with matrices of different sizes (30 × 30 to 1000 × 1000). Comparison is made with Löwdin’s strategy for solving the problem. The relative advantages and disadvantages of the GA-based method are analyzed     

Non-relativistic Limit of a Dirac Polaron in Relativistic Quantum Electrodynamics

A quantum system of a Dirac particle interacting with the quantum radiation field is considered in the case where no external potentials exist. Then the total momentum of the system is conserved and the total Hamiltonian is unitarily equivalent to the direct integral of a family of self-adjoint operators acting in the Hilbert space , where is the Hilbert space of the quantum radiation field. The fiber operator is called the Hamiltonian of the Dirac polaron with total momentum . The main result of this paper is concerned with the non-relativistic (scaling) limit of . It is proven that the non-relativistic limit of yields a self-adjoint extension of a Hamiltonian of a polaron with spin 1/2 in non-relativistic quantum electrodynamics.     

非晶态合金Fe80P20局域结构和性质的量子化学研究

利用原子簇模型Fe_4P简化了非晶态合金Fe_(80)P_(20)的局域结构,设计了四方锥、三角双锥、四面体及平面五边形等十几种构型,对其二、四重态分别进行密度泛函(DFT)优化计算,经过频率验证,获得五种稳定构型。从所得优化构型的键长和键级,可以发现原子簇Fe4P较好地反映了非晶态合金Fe_(80)P_(20)的局域结构。考察了各构型间的过渡转化情况,发现二重态构型的稳定性要好于四重态。分析各构型的能量、成键及电子转移情况,发现与P原子成键的Fe原子个数对这些性质影响较为明显。与P原子成键的Fe原子个数越多,体系的能量就越低,越容易存在；P原子的得电子能力随着与其成键Fe原子个数增多而减少,甚至会将失去自身电子转移到金属原子上。同时通过3d轨道布居数,讨论了原子簇的空穴数及磁学性质。     

Medium-range structural order in liquid Ni20Al80 alloy: Experimental and molecular dynamics studies

In this Letter, structural properties of liquid Ni₂₀Al₈₀ have been studied through molecular dynamics (MD) simulations, and results agree well with X-ray experiments. The prepeak in the structure factor manifests the existence of medium-range structural order (MRSO) in liquid Ni₂₀Al₈₀. Analyses in MRSO reveal the dominance of ideal icosahedra and defective icosahedra which, furthermore, form clusters and share common atoms.