Effect of element Re on the grain boundary cohesion of α-Fe

The effect of Re segregation on the α-Fe ∑5 [001] （010） grain boundary （GB） is investigated by using a software called DMol and discrete variational method （DVM）. Based on the Rice Wang model, the calculated segregation energy and defect formation energy show that Re is a strong cohesive enhancer. We also calculated the interatomic energy （IE） and bond order （BO） of several atomic pairs to investigate the mechanism of the cohesive effect of Re microscopically and locally. The results show that IEs of atomic pairs formed by those atoms which cross the plane of GB are strengthened due to the segregation of Re, while the BOs of the corresponding pairs are slightly decreased. This discrepancy demonstrates that IE which contains the Hamiltoniaa of interaction between atoms is a good quantity to describe the bonding strength. The analysis suggests that the electronic effect between atomic pair which comes directly from Hamiltonian is the key factor, The charge density is also presented, and the result indicates that the bonding strength between the Fe atoms on the GB is enhanced due to the segregation of Re, which is consistent with the analysis of IE.     

Acoustic modes in 2D atomic hydrogen on the surface of superfluid <Superscript>4</Superscript>He

Possible acoustic modes in a superfluid 2D gas of hydrogen atoms adsorbed on the surface of liquid helium at T ? 0.1 K are considered depending on the oscillation frequency and times of energy and momentum transfers both between 2D subsystems of hydrogen atoms and ripplons and into the bulk liquid or substrate. Analogues of the usual and second sounds are realized in 2D hydrogen at high frequencies. In the case of weak coupling with the bulk liquid and substrate, ripplons provide an addition to the normal hydrogen component, which leads to a change in the speed of the second sound. In the most interesting range of low frequencies, an analogue of the fourth sound is realized, when ripplons and the normal hydrogen component are immobile and only the superfluid hydrogen component moves. In this case, when the rate of heat transfer into the bulk liquid is much lower than the sound frequency, oscillations of the temperature of hydrogen can be observed in phase with density oscillations. Methods for exciting acoustic modes are discussed.     

Effect of solute atoms on fracture toughness in dilute magnesium alloys

The effect of alloying elements on the toughness and the fracture behaviour was investigated on seven kinds of Mg-0.3?at.% X (X?=?Ag, Al, Ca, Pb, Sn, Y and Zn) alloys with a grain size of 3–5?μm. The fracture toughness and fracture behaviour in magnesium alloys were closely related to the segregation energy. The Mg–Al and –Zn alloys that had small segregation energy showed high toughness and ductile fracture in most regions, while the Mg–Ca alloy with large segregation energy exhibited low toughness and intergranular fracture. These different tendencies resulted from solute segregation at grain boundaries (GBs). The change in the lattice parameter ratio was the influential material parameter regardless of whether the GB embrittlement was for enhancement or suppression.     

Metal-decorated defective BN nanosheets as hydrogen storage materials

Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. Sc-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of ?0.19～ ?0.35 eV/H₂.     

Construction and evaluation of embedding functions

Non-self-consistent density functional theories require specification of the embedding energy for an atom in a reference system. We combine the embedding energies determined from linear muffin tin orbital (LMTO) calculations of the bulk cohesive energy curves with those determined from the experimental diatomic binding curve. These new embedding functions contain information about the variation of binding with both coordination and separation between atomic centers. These are shown to be superior to embedding functions determined solely from bulk cohesive energy curves through tests on structures and energies of small metal clusters, self-diffusion of adatoms on metal surfaces, and scattering of metal atoms from metal surfaces.     

Point-defect properties of and sputtering events in the {001} surfaces of Ni3Al I. Surface and point-defect properties

Constant-area and fully relaxed molecular dynamics methods are employed to study the properties of the surface and point defects at and near {001} surfaces of bulk and thin-film Ni, Al and Ni₃Al respectively. The surface tension is larger than the surface energy for all {001} surfaces considered in the sequence: Al (1005?mJ?m^?2)<?Ni₃Al (mixed Ni–Al plane outermost, 1725?mJ?m^?2)<?Ni₃Al (all-Ni-atoms plane outermost, 1969?mJ?m^?2)<?Ni (1993?mJ?m^?2). For a surface of bulk Ni₃Al crystal with a Ni–Al mixed plane outermost, Al atoms stand out by 0.0679?Å compared with the surface Ni atoms and, for the all-Ni-atoms surface, Al atoms in the second layer stand out by 0.0205?Å compared with Ni atoms in the same layer. Vacancy formation energies are about half the bulk values in the first layer and reach a maximum in the second layer where the atomic energy is close to the bulk value but the change in embedding energy of neighbouring atoms before and after vacancy formation is greater than that in the bulk. Both the vacancy formation energy and the surface tension suggest that the fourth layer is in a bulk state for all the surfaces. The formation energy of adatoms, antisite defects and point-defect pairs at and near {001} surfaces of Ni₃Al are also given.     

A general model for hydrogen trapping at the inclusion-matrix interface and its relation to crack initiation

Abstract

The role of non-metallic inclusions in hydrogen-induced failure of structural materials has been a controversial topic for many years. In this paper, hydrogen trapping and its relation to the crack initiation at the inclusion-matrix interfaces are studied by considering the interfacial structure and the interaction between the dissolved hydrogen atoms and the elastic strains produced by lattice matching and misfit dislocations. A model is proposed to analyse the change of interfacial structure with inclusion size and its relation to hydrogen trapping. Hydrogen accumulation at the interfaces is quantitatively analysed. The obtained results are in good agreement with the experimental observations. The multiple factors, such as interfacial structure, chemical composition, elastic properties of matrix and inclusions, crystallographic relationship between inclusions and matrix, inclusion morphology and size, simultaneously control hydrogen trapping. In addition, the mechanism of hydrogen-induced crack initiation at the interface is investigated. A criterion is proposed to determine critical conditions for crack initiation. For the first time, the inherent relationship between hydrogen trapping and hydrogen-induced cracking at the interface is clarified. This work paves a way for an in-depth understanding of the effects of inclusions on hydrogen-induced degradation of mechanical properties.     

Interaction of hydrogen and deuterium with intrinsic atomic defects in high-purity electron-irradiated nickel

Abstract

High-purity nickel was irradiated with 2 MeV electrons at temperatures below 80 K to a dose of 1 × 10²³ e^?/m² in the as-prepared state and after charging with H or D. By means of magnetic after-effect measurements relaxations of anisotropic radiation-induced defects and of defect-hydrogen complexes were investigated in the temperature range between 4.2 and 500 K. The isochronal annealing behaviour of these relaxations and the isochronal recovery of the residual resistivity was measured simultaneously on the same specimens. At temperatures below the hydrogen mobility (< 160 K) in charged irradiated specimens relaxation maxima are observed at 45, 100, 115 and 140 K which show no isotope shift for H and D charging. The maxima below 160 K are explained by defect-hydrogen complexes, where radiation-induced defects reorient around immobile hydrogen atoms. Above 160 K, where hydrogen atoms get mobile, in charged irradiated specimens a broad relaxation maximum appears at 170 K which shows an inverse isotope shift for H and D charging. This 170 K maximum anneals in Stage III. A hydrogen diffusion maximum observed in charged specimens at 215 K prior to irradiation is missing after electron irradiation. The 170 K relaxation is explained by defect-hydrogen complexes, where hydrogen atoms reorient around immobile radiation-induced defects while the long-range hydrogen diffusion is suppressed by these defects. In such relaxation measurements hydrogen and deuterium atoms are used as a “probe” to investigate radiation-induced defects.     

Hydrogen embrittlement of aluminum: the crucial role of vacancies

We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced vacancy superabundant formation and vacancy clusterization in aluminum lead to the conclusion that a large number of H atoms (up to 12) can be trapped at a single vacancy, which overcompensates the energy cost to form the defect. In the presence of trapped H atoms, three nearest-neighbor single vacancies which normally would repel each other, aggregate to form a trivacancy on the slip plane of Al, acting as embryos for microvoids and cracks and resulting in ductile rupture along these planes.     

Quasi-static intergranular brittle fracture: Dynamic embrittlement

A mode of brittle fracture is described which is fundamentally different from the rapid transgranular cleavage or intergranular decohesion that is usually associated with that term. It involves stress-induced diffusion of surface-adsorbed embrittling elements along grain boundaries, and it occurs by slow, step-wise crack growth, the rate of which can, in principle, be calculated from the knowledge of the relevant intergranular diffusion coefficient, the stress profile at the crack tip and the dependence of the stress for grain-boundary decohesion on the concentration of the embrittling element. This mode of fracture is postulated to be possible in any high-strength alloy with a low-melting-point element adsorbed on the surface if the applied stress is high enough. Known examples include the brittle type of stress-relief cracking in steels, tin-induced cracking of Cu-Sn alloys, oxygen-induced cracking of iron-, copper-, and nickel-based alloys, and the group of phenomena known as liquid-metal embrittlement and solid-metal embrittlement.The paper is dedicated to Dr. Frantiek Kroupa in honour of his 70^th birthday.This work is supported by National Science Foundation Grant CMS 95-03980.     

Overlayer screening of transition metal surfaces: p(1 × 1) H on W{100}

The self-consistent calculation of the electronic levels for a dense ordered overlayer of hydrogen on tungsten {100} suggests that the hydrogen screens the tungsten from the vacuum. The outermost tungsten layer resembles bulk tungsten in contrast to the strongly perturbed surface layer of clean tungsten. The hydrogen-induced levels — those that depend on the hydrogen-tungsten layer spacing — are well described by a tight-binding hydrogen band interacting with the nearest tungsten atoms.     

Influence of annealing on the concentration profiles of boron implantations in silicon

The influence of annealing on the concentration profiles of boron implanted into silicon with does of 10¹⁴ ions/cm² up to 10¹⁶ ions/cm² and an energy of 70 keV was studied. The concentration profiles were measured with Secondary Ion Mass Spectrometry (SIMS). The broadening of the concentration profiles during annealing can be described as a superposition of effects resulting from a relatively immobile and a mobile boron fraction. The properties of the immobile boron fraction were studied by measuring the influence of a boron implantation on the distribution of a homogeneous boron background dope. From these experiments it was concluded that the immobile boron fraction consists of boron precipitates. The properties of the mobile fraction were studied from concentration profiles that were obtained after annealing during different periods at the same temperature. It was found that during the initial stage of the annealing process a fast broadening of the profile occurs; this was assumed to be due to an interstitial type boron diffusion. After prolonged annealing the much slower substitutional type diffusion prevails, due to trapping of the interstitial boron atoms by vacancies. The reliability of the SIMS method, as applied to profile measurements, was checked for the high boron doses used in this investigation. Excessive boron precipitates, obtained after annealing of a high dose, such as 10¹⁶ ions/cm² at about 1000°C, appear to give some increase of the ion yield.     

Microdeformation behaviour of Al–SiC metal matrix composites

The satisfactory performance of metal matrix composites depends critically on their integrity, the heart of which is the quality of the matrix-reinforcement interface. The nature of the interface depends in turn on the processing of the MMC component. At the micro-level, the development of local concentration gradients around the reinforcement can be very different according to the nominal conditions. These concentration gradients are due to the metal matrix attempting to deform during processing. This plays a crucial role in the micro-structural events of segregation and precipitation at the matrix-reinforcement interface. Equilibrium segregation occurs as a result of impurity atoms relaxing in disordered sites found at interfaces, such as grain boundaries, whereas non-equilibrium segregation arises because of imbalances in point defect concentrations set up around interfaces during non-equilibrium heat treatment processing. The amount and width of segregation depend very much on (a) the heat treatment temperature and the cooling rate, (b) the concentration of solute atoms and (c) the binding energy between solute atoms and vacancies. An aluminium–silicon–magnesium alloy matrix reinforced with varying amounts of silicon carbide particles was used in this study. A method of calculation has been applied to predict the interfacial fracture strength of aluminium, in the presence of magnesium segregation at metal matrix interface. Preliminary results show that the model succeeds in predicting the trends in relation to segregation and intergranular fracture strength behaviour in these materials. Microhardness profiles of reinforced and un-reinforced aluminium alloys are reported. The presence of precipitates at alloy-reinforcement interface identified by Nano-SEM.     

Surface segregation of aluminum atoms on Cu-9 at.% Al(1 1 1) studied by Auger electron spectroscopy and low energy electron diffraction

Auger electron spectroscopy (AES) and low energy electron diffraction (LEED) were applied to investigate the segregation of aluminum atoms on a Cu-9 at.% Al(1 1 1) surface. We observed that the Al concentration in the top layer ranged between about 9 and 36 at.% after the sample we used was annealed at different temperatures. The phenomenon of Al atoms segregating on the surfaces was explained well by considering the diffusion length of Al atoms in bulk Cu. LEED measurements showed that R30° structures grew as the concentration of Al atoms increased. The segregation phenomena on surfaces resulted in a stable two-dimensional Cu₆₇Al₃₃ alloy phase in the top layer.     

Grain Boundary Grooving as an Indicator of Grain Boundary Phase Transformations

The atomic force microscopy (AFM) was used to study the grain boundary (GB) groove profiles far away from the melting temperature T _m. It is shown that AFM allows one to measure the temperature dependence of the GB energy in a rather broad temperature interval (from 0.85 T _m to T _m). The GB energy and GB segregation of Bi were measured at 1123 K in the interval of the Bi bulk concentration x ^v _Bi from 5 to 140 ppm Bi. The transition from monolayer to multilayer adsorption is observed for the 19a GB at 1123 K and x ^v _Bi = 60 at. ppm Bi. At the same point (1123 K and x ^v _Bi = 60 at. ppm Bi) a discontinuity of the first derivative of the GB energy is observed. These features were explained using the model of GB prewetting phase transformation developed previously.     

第一性原理方法研究He掺杂Al晶界力学性质

基于密度泛函理论方法,本文开展了氦掺杂AlΣ3((111)/180°)晶界数值模拟拉伸试验.计算结果表明,He在晶界中最低杂质形成能为2.942 eV,偏析到晶界的偏析能为0.085 eV;在拉伸条件下,清洁Σ3晶界的理论拉伸强度为9.65 GPa,拉伸断裂从晶界界面开始;而He掺杂后,晶界的理论拉伸强度下降到7.14 GPa,在断裂发生前应力曲线中出现平台效应,拉伸断裂从包含He杂质的界面开始.通过对比键长和电荷密度分布,本文认为He的满壳层电子结构一方面导致了He与Al之间 关键词： He 晶界 第一性原理计算 力学性质     

Surface energy and surface proton order of ice Ih

Ice Ih is comprised of orientationally disordered water molecules giving rise to positional disorder of the hydrogen atoms in the hydrogen bonded network of the lattice. Here we arrive at a first principles determination of the surface energy of ice Ih and suggest that the surface of ice is significantly more proton ordered than the bulk. We predict that the proton order-disorder transition, which occurs in the bulk at approximately 72 K, will not occur at the surface at any temperature below surface melting. An order parameter which defines the surface energy of ice Ih surfaces is also identified.     

On the equilibrium segregation of interacting impurity atoms towards (100) metal surfaces: I. Theoretical considerations including first- and second-neighbor interactions

Experiments on the segregation of foreign atoms towards single crystal surfaces usually show long-range-order phenomena and/or strong deviations from the Gihbs-McLean behavior both indicating the presence and importance of interactions between the segregating atoms. Model calculations of segregation bulk isosteres for interacting impurity atoms segregating towards (100) metal surfaces are therefore presented based on an extended Ising model using the Monte Carlo method. Interactions between nearest and next-nearest neighbors are considered and bulk isosteres given for a number of combinations of values thereof. In a paper to follow the results of these calculations are to be applied to existing experiments and values for certain interaction enthalpies deduced.