Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the n-conducting ZnO Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V-Zn, V-O) on the ferromagnetism is also discussed. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3176490]

First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires

The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higher T (c) useful for the nano-materials design of spintronics.

A meso elastoplastic constitutive model for polycrystalline metals based on equivalent slip systems with latent hardening

A meso material model for polycrystalline metals is proposed, in which the tiny slip systems distributing randomly between crystal slices in micro-grains or on grain boundaries are replaced by macro equivalent slip systems determined by the work-conjugate principle. The elastoplastic constitutive equation of this model is formulated for the active hardening, latent hardening and Bauschinger effect to predict macro elastoplastic stress-strain responses of polycrystalline metals under complex loading conditions. The influence of the material property parameters on size and shape of the subsequent yield surfaces is numerically investigated to demonstrate the fundamental features of the proposed material model. The derived constitutive equation is proved accurate and efficient in numerical analysis. Compared with the self-consistent theories with crystal grains as their basic components, the present theory is much simpler in mathematical treatment.

Net-like Ferromagnetic Mnsb Film Deposited on Porous Silicon Substrates

MnSb films were deposited on porous silicon substrates by physical vapor deposition (PVD) technique. Modulation effects due to the substrate on microstructure and magnetic properties of the MnSb film's were studied by scanning electron microscope (SEM), X-ray diffraction (XRD) and measurements of hysteresis loops. SEM images of the MnSb films indicate that net-like structures were obtained because of the special morphology of the substrates. The net-like MnSb films exhibit some novel magnetic properties different from the unpatterned referenced samples. For example, in the case of net-like morphology, the coercive field is as low as 60 Oe.

Room-temperature ferromagnetic semiconductor MnxGa1-xSb

Ferromagnetic semiconductor MnxGa1-xSb single crystals were fabricated by Mn-ions implantation, deposition, and the post annealing. Magnetic hysteresis-loops in the MnxGa1-xSb single crystals were obtained at room temperature (300 K). The structure of the ferromagnetic semiconductor MnxGa1-xSb single crystal was analyzed by Xray diffraction. The distribution of carrier concentrations in MnxGa1-xSb was investigated by electrochemical capacitance- voltage profiler. The content of Mn in MnxGa1-xSb varied gradually from x = 0.09 near the surface to x = 0 in the wafer inner analyzed by X-ray diffraction. Electrochemical capacitance-voltage profiler reveals that the concentration of p-type carriers in MnxGa1-xSb is as high as 1 1021 cm-3, indicating that most of the Mn atoms in MnxGa1-xSb take the site of Ga, and play a role of acceptors.

Behaviour of Gaseous Chlorine and Alkali Metals During Biomass Thermal Utilisation

The behaviour of gaseous chlorine and alkali metals of three sorts of biomass (Danish straw, Swedish wood, and sewage sludge) in combustion or gasification is investigated by the chemical equilibrium calculating tool. The ranges of temperature, air-to-fuel ratio, and pressure are varied widely in the calculations (T=400-1800 K, gimel=0-1.8, and P=0.1-2.0 MPa). Results show that the air excess coefficient only has less significant influence on the release of gaseous chlorine and potassium or sodium during combustion. However, in biomass gasification, the influence of the air excess coefficient is very significant. Increasing air excess coefficient enhances the release of HCl(g), KOH(g), or NaOH(g) as well as it reduces the formation of KCl(g), NaCl(g), K(g), or Na(g). In biomass combustion or straw and sludge gasification, increasing pressure enhances the release of HCl(g) and reduces the amount of KCI(g), NaCl(g), KCI(g), or NaOH(g) at high temperatures. However, during wood gasification, the pressure enhances the formation of KOH(g) and KCI(g) and reduces the release of K(g) and HCl(g) at high temperatures. During wood and sewage sludge pyrolysis, nitrogen addition enhances the formation of KCN(g) and NaCN(g) and reduces the release of K(g) and Na(g). Kaolin addition in straw combustion may enhance the formation of potassium aluminosilicate in ash and significantly reduces the release of KCl(g) and KOH(g) and increases the formation of HCl(g).

Theoretical investigation of epitaxial deformation and the hcp-bcc transition of alkali metals

The deformation of alkali metals K, Rb, and Cs under epitaxial deformation is studied via the ab initio pseudopotential plane wave method using the local-density approximation. Under loading from the stable fee phase, metastable stares along directions [001], [111], and [201] are identified. One metastable state, presented at direction [201], has a very low symmetry in contrast to the planes [001] and [201]. Our results show that the softening direction and sequences of growth is significantly affected by the existence of the metastable states and magnitude of the energy barrier. The resulting softening sequences from soft to hard are [201], [110], [001], and [111] under biaxial compression and [001], [111], [201], and [110] under biaxial tension. An orthorhombic deformation path is used to investigate the fact, that the structure of the alkali films K and Cs evolve from the quasihexagonal structure into the (110)-oriented bcc structure, observed by experiments.

Function Innovation in Combined Surface Technologies for Metals

表面技术能够显著提高材料功能而成为工程和产品设计的重要组成部分, 但前提是表面技术必须具有可设计性。为此, 需要开拓和发展表面组合加工技术, 进行创新。该技术的内涵体现了新材料与新技术、基础研究与产业化有机结合的特点, 具有重要的价值和广阔的前景。

Deformation Twinning In Bulk Nanocrystalline Metals: Experimental Observations

Deformation twins have been observed in nanocrystalline (nc) fcc metals with medium-to-high stacking fault energies such as aluminum, copper, and nickel. These metals in their coarse-grained states rarely deform by twining at room temperature and low strain rates. Several twinning mechanisms have been reported that are unique to nc metals. This paper reviews experimental evidences on deformation twinning and partial dislocation. emissions from grain boundaries, twinning mechanisms, and twins with zero-macro-strain. Factors that affect the twinning propensity and recent analytical models on the critical grain sizes for twinning are also discussed. The current issues on deformation twinning in nanocrystalline metals are listed.

New Deformation Twinning Mechanism Generates Zero Macroscopic Strain In Nanocrystalline Metals

Macroscopic strain was hitherto considered a necessary corollary of deformation twinning in coarse-grained metals. Recently, twinning has been found to be a preeminent deformation mechanism in nanocrystalline face-centered-cubic (fcc) metals with medium-to-high stacking fault energies. Here we report a surprising discovery that the vast majority of deformation twins in nanocrystalline Al, Ni, and Cu, contrary to popular belief, yield zero net macroscopic strain. We propose a new twinning mechanism, random activation of partials, to explain this unusual phenomenon. The random activation of partials mechanism appears to be the most plausible mechanism and may be unique to nanocrystalline fcc metals with implications for their deformation behavior and mechanical properties.

An anisotropic elastic-plastic constitutive model for single and polycrystalline metals. II—Experiments and predictions concerning thin-walled tubular OFHC copper

Predictions based on an anisotropic elastic-plastic constitutive model proposed in the first part of this paper are compared with the experimental stress and strain data on OHFC copper under first torsion to about 13% and partial unloading, and then tension-torsion to about 10% along eight different loading paths. This paper also describes the deformation and stress of the thin-walled tubular specimen under finite deformation, the numerical implementation of the model, and the detailed procedure for determining the material parameters in the model. Finally, the model is extended to a general representation of the multiple directors, and the elastic-viscoplastic extension of the constitutive model is considered.

A theoretical analysis on stochastic behaviour of short cracks and fatigue damage of metals

In this paper, the closed form of solution to the stochastic differential equation for a fatigue crack evolution system is derived. and the relationship between metal fatigue damage and crack stochastic behaviour is investigated. It is found that the damage extent of metals is independent of crack stochastic behaviour ii the stochastic deviation of the crack growth rate is directly proportional to its mean value. The evolution of stochastic deviation of metal fatigue damage in the stage close to the transition point between short and long crack regimes is also discussed.

The magnetic and structure properties of room-temperature ferromagnetic semiconductor (Ga,Mn)N

Diluted magnetic semiconductor (Ga,Mn)N were prepared by the implantation of Mn ions into GaN/Al2O3 substrate. Clear X-ray diffraction peak from (Ga,Mn)N is observed. It indicates that the solid solution (Ga,Mn)N phase was formed with the same lattice structure as GaN and different lattice constant. Magnetic hysteresis-loops of the (Ga,Mn)N were obtained at room temperature (293 K) with the coercivity of about 2496.97 A m(-1). (C) 2003 Elsevier B.V. All rights reserved.

An anisotropic elastic-plastic constitutive model for single and polycrystalline metals .1. Theoretical developments

An anisotropic elastic-plastic constitutive model for single and polycrystalline metals is proposed. The anisotropic hardening of single crystals, at first, is discussed with the viewpoint of yield surface and a new formulation of it is proposed. Then, a model for the anisotropic hardening of polycrystals is suggested by increasing the number of slip systems and incorporating the interaction of all slip systems. The interaction of grains through grain boundaries is shown to be similar to, and incorporated into, the interaction of slip systems in grains. The numerical predictions and their comparisons with experiments will follow in Part II of this paper.