Large-scale quantum mechanical simulations of high- Z metals

High-Z metals constitute a particular challenge for large-scale ab initio electronic-structure calculations, as they require high resolution due to the presence of strongly localized states and require many eigenstates to be computed due to the large number of electrons and need to accurately resolve the Fermi surface. Here, we report recent findings on high-Z metals, using an efficient massively parallel planewave implementation on some of the largest computational architectures currently available. We discuss the particular architectures employed and methodological advances required to harness them effectively. We present a pair-correlation function for U, calculated using quantum molecular dynamics, and discuss relaxations of Pu atoms in the vicinity of defects in aged and alloyed Pu. We find that the self-irradiation associated with aging has a negligible effect on the compressibility of Pu relative to other factors such as alloying. The US Goverment’s right to retain a non-exclusive, royalty-free license in and to any copyright is acknowledged.     

Metal-containing intermacromolecular complexes: Electrochemical and viscometric studies in DMF-methanol mixture

Summary Multicomponent intermacromolecular complexes have been prepared from some typical phenolic copolymers with a non-ionic polymer (e.g. PVP), and a polyelectrolyte (e.g. PAA). Some transition metal ions (e.g. Cu(II) and Ni (II)) have been incorporated in the complex through its unreacted co-ordinating groups. The formation of these complexes has been studied by several techniques, such as viscometry, conductometry, potentiometry, IR and UV spectrophotometry. A scheme has been presented to explain the mode of interaction of the various components.     

SURFACE ALLOYING OF MILD STEEL BY LASER MELTING OF AN ELECTROLESS NICKEL DEPOSIT CONTAINING CHROMIUM CARBIDES

It is possible to realize surface alloys by laser melting an electroless nickel layer containing chromium carbide particles predeposited on a mild steel substrate. By this way the surface alloy is expected to have not only a high nickel content but also an important chromium content in order to improve the corrosion resistance. The presence of chromium in solid solution results from the dissolution or melting of the carbide particles. Typical laser solidification microstructures are obtained. Dendrites consist of an austenitic Fe-Ni-Cr solid solution and interdendritic regions are constituted by an eutectic mixture containing the same austenitic solid solution and complex Fe, Ni, Cr carbides and phosphides. In comparison with a surface alloy obtained by laser melting of an electroless nickel layer without carbide particles, the corrosion resistance was slightly improved in saline aqueous solutions. The limited effect was due to the fact that the final chromium content in the present experimental conditions was not as high as that initially expected.     

Grain size effects on the mechanical properties of some squeeze cast light alloys

Mechanical property-grain size relationships have been examined for squeeze cast Al-4.5% Cu alloy, for an aluminium alloy with a composition corresponding to wrought 7010, and for a magnesium alloy AZ91. The general trend of the results obtained showed that the tensile properties and the fatigue strength improved as grain size decreased and the reverse was found to be the case for the fatigue crack propagation resistance and fracture energy of these castings. However, the results also showed that no simple common relationship existed between grain size and the tensile properties of the different alloys. The results are discussed in respect of their microstructures.     

Effect of magnesium content on the ageing behaviour of water-chilled Al-Si-Cu-Mg-Fe-Mn (380) alloy castings

A study of the effect of magnesium concentration on the ageing behaviour as measured by the hardness of 380 alloy was conducted for three levels of magnesium, namely 0.06 (base alloy), 0.33 and 0.5 wt%, for water-chilled castings (dendrite arm spacing ∼ 10–15 μm). Differential scanning calorimetry analysis of as-cast samples was carried out to determine the changes in the reactions of the phases obtained during alloy solidification, employing heating rates of 0.1 and 1.0°Cs⁻¹, up to approximately 700°C. Two heat treatments were applied to the as-cast alloys: T5 comprising ageing at 25 (room temperature), 155, 180, 200 and 220°C, for times up to 200 h, and T6 comprising solution heat treatment at 480 °C or 515°C for 8 h, followed by quenching in warm water at 60°C, followed by immediate artificial ageing at 155 or 180°C for varying times up to 100h. The results show that the higher hardness values obtained with T6 treatment can be explained by the excess precipitation of magnesium-containing phases in the as-solidified alloys. This precipitation could be eliminated under the high cooling-rate conditions prevalent in die-casting operations so that T5 treatment may be used to replace T6 treatment to produce the same hardness values. In addition, solution heat treatment in the low-temperature range (480–515°C) is adequate to produce the required changes in silicon morphology and dissolution of magnesium in the matrix. No significant difference in hardness behaviour was observed when the magnesium content was increased beyond 0.3 wt%.     

NMR束缚流体体积确定方法及其应用条件

NMR测井不能直接测定束缚流体饱和度（Swir）和束缚总流体（BVI）体积，而是根据T1分布和有效孔隙度（φe）间接确定。其精度取决于解释T2分布所选用的方法及其相关参数。NMR测井确定VBI方法有T21截止值方法，频谱BVI（简称SBVI）方法和BVI加权函数方法。