Molecular dynamics simulation of the melting of a twist Σ=5 grain boundary

The existence of a possible grain boundary disordering transition of the melting type in a =5 (001) twist boundary of aluminium bicrystal below the melting temperature was investigated using a constant pressure molecular dynamics simulation. The calculated melting temperature T _cm of the bulk Al is about 960 K. The total internal energy, the structure factor, and the pair distribution function were calculated at different layers across the grain boundary. The mean atomic volume, the grain boundary energy, and the thermal expansion coefficients were also calculated using the same simulation method. This simulation also allows us to image the grain boundary structure at different temperatures. The equilibrium grain boundary structure at 300 K retains the periodicity of the coincident site lattice, so that the lowest energy structure corresponds to the coincident site arrangement of the two ideal crystals. With increasing temperature, the total internal energy of the atoms for both the perfect crystal and the grain boundary increases, as do the number of layers in the grain boundary. The grain boundary core exists and the perfect crystal structure still exists outside the grain boundary at 0.9375 T _cm. However, two atomic layers of the equilibrium grain boundary structure at 0.9375 T _cm lose the coincident site lattice periodicity and attain a structure with liquid-like disorder. Therefore, partial melting of the grain boundary has occurred at the temperature above 0.9375 T _cm which is in agreement with the experimental results.     

Production of thick high-performance sintered neodymium magnets by grain boundary diffusion treatment with dysprosium–nickel–aluminum alloy

A novel grain boundary diffusion (GBD) treatment with a Dy–Ni–Al eutectic alloy powder allowed Dy to penetrate into sintered plates of Nd–Fe–B magnet as thick as 5 mm. The coercivity of the magnet was increased from a value of 1160 kA/m (14.5 kOe) to 1760 kA/m (22 kOe). This was achieved without any marked decrease in remanance and with a high squareness.     

Annealing texture of a cold-rolled Fe–Mn–Al–Si–C alloy

The study of recrystallization texture of a cold deformed Fe–Mn–Al–Si–C alloy, with about 30% Mn, has been discussed in this paper. The alloy is fully austenitic at room temperature, and therefore, principal FCC rolling textures were developed in this material at different stages of cold rolling. The present study was undertaken to observe the transformation of FCC rolling texture during recrystallization of a heavily cold deformed specimen. It was observed that isothermal annealing at 750 °C led to a weak recrystallisation texture, which was quite similar to the deformation texture developed at the early stage of cold rolling. During recovery stage, a strong Bs/Goss-type texture was developed, which was identified as a new observation in this work.     

Oxidation parameters determination of Cu–Al–Ni–Fe shape-memory alloy at high temperatures

In this study, isothermal oxidation behavior of a Cu–Al–Ni–Fe shape-memory alloy between 500 and 900 °C was investigated. Alloy samples were exposed to oxygen by TG/DTA for 1 h at a constant temperature, allowing for calculation of the oxidation constant and activation energy values of the oxidation process. The oxidation constant value increased with temperature, reaching saturation at 800 °C. The effect of oxidation on crystal structure, surface morphology and chemical composition of the Cu–Al–Ni–Fe alloy was determined by X-ray diffractometer (XRD) and scanning electron microscope (SEM)–energy-dispersive X-ray (EDX) analyses. With increasing oxidation temperature, number and intensity of the characteristic 18R martensite phase peaks were reduced while Al₂O₃ phase peaks were increased. In parallel to the XRD results, the same variations were also detected by SEM–EDX measurements.     

Distribution of doped Mn at the Σ3 (1 1 2) grain boundary in Ge

Using first-principles density functional theory method, we have investigated the distribution and magnetism of doped Mn atoms in the vicinity of the Σ3 (1 1 2) grain boundary in Ge. We find that at low concentration, the substitutional sites are energetically favorable over the interstitial ones for Mn. The binding energy of Mn varies with lattice sites in the boundary region, and hence a non-uniform distribution of Mn nears the boundary. However, the average of their segregation energy is quite small, thus no remarkable grain boundary segregation of Mn is predicted. Due to volume expansion at the grain boundary, the spin polarization of Mn is slightly enhanced. Overall, we find that the magnetism of Mn-doped Ge is not sensitively dependent on the grain structure.     

Re-exchange of Fe and Cu at the interface in sintered Nd–Fe–B magnets: A method to eliminate Fe precipitation at grain boundaries

According to the decoupling hypothesis for magnetic grains, the coercivity in sintered Nd–Fe–B magnets is increased after Cu doping, which is due to the formation of non-magnetic grain boundaries. However, this method partially fails, and ferromagnetic Fe-segregation occurs at the grain boundary. We discovered both experimentally and through calculation that the Fe content at the grain boundaries can be tuned across a wide range by introducing another element of Ag. Segregated Fe at high temperature at the grain boundary re-dissolves into Nd₂Fe₁₄B grains during annealing at low temperature. Both configurable and magnetic entropies contribute a large driving force for the formation of nonmagnetic grain boundaries. Almost zero Fe content could be achieved at the grain boundaries of sintered Nd–Fe–B magnet.     

Crystallographic characteristic of the structural defects of martensite in Fe–32 at % Ni alloy

This crystallographic analysis of the structure has been based on the physical theory of large plastic deformation developed by V. V. Rybin, V. I. Vladimirov, and A. E. Romanov. The same terminology and its physical meaning as applied to plastic relaxation of elastic stress, the occurrence of which accompanies the γ→ α transformation, has been used in this study.     

Simulation of a vacancy defect at the C(111)–2 × 1 surface

The configurations of a vacancy defect on the C(111)–2 × 1 surface, containing atoms with one or two dangling bonds, possessing a high adsorption activity, are calculated. We study the configurations of the vacancy defect at the surface of diamond C(111)–2 × 1 using the semiempirical MNDO method (MOPAC) and the ab initio Hartree–Fock method (PC GAMESS). We calculate the energies of clusters, the orders of atomic bonds, the populations of atomic orbitals, and the localized molecular orbitals.     

Positive ion speed at the plasma–sheath boundary of a negative ion-emitting electrode

One-dimensional fluid model for a planar sheath in front of a negative ion-emitting electrode surface immersed in a collision-less, non-magnetized, electronegative plasma is presented. It was found that the positive ion speed at the plasma–sheath boundary (PSB) increases linearly with negative ion emission from the electrode but attains a saturation value as soon as a virtual cathode is formed near the electrode surface. The effect of negative ion emission on the pre-sheath region shows that the potential drop increases across the pre-sheath in accordance with the rise in positive ion speed at the PSB. The sheath width obtained using the present model shows a similar trend as the Child-Langmuir law, but its magnitude is found to be consistently higher compared with a non-emitting electrode. A plausible explanation has been given to explain these effects.     

Anomalous behavior of curves of pseudo-elastic deformation of Ni–Fe–Ga–Co alloy crystals as a result of interphase stresses

The compression diagram of Ni₄₉Fe₁₈Ga₂₇Co₆ alloy crystals in the [011] direction was studied until full shape memory strain at various temperatures in the range of 259–340 K. It is found that all load curves are anomalously shaped and contain portions of sharp and gradual decreases in deformation stresses. Simulation of pseudo-elastic stress–strain curves within the theory of diffuse martensitic transitions, describing not only equilibrium of phases, but also the kinetics of the transition between them, shows that elastic interphase stresses during martensitic reactions Ll ₂ → 14M and 14M → Ll ₀ characteristic of this alloy can be responsible for the extraordinary shape of compression diagrams.     

Defect-dependent nitride surface layer development upon nitriding of Fe–1 at.% Mo alloy

Upon nitriding of binary Fe–1 at.% Mo alloy in a NH₃/H₂ gas mixture under conditions (thermodynamically) allowing γ′-Fe₄N_{1– x} compound layer growth (nitriding potential: 0.7?atm^?1/2 at 753?K (480?°C) – 823?K (550?°C)), a strong dependency of the morphology of the formed compound layer on the defect density of the specimen was observed. Nitriding of cold-rolled Fe–1 at.% Mo specimens leads to the formation of a closed compound layer of approximately constant thickness, comparable to nitriding of pure iron. Within the compound layer, that is, in the near-surface region, Mo nitrides are present. The growth of the compound layer could be described by a modified parabolic growth law leading to an activation energy comparable to literature data for the activation energy of growth of a γ′-Fe₄N_{1? x} layer on pure iron. Upon low temperature nitriding (i.e. ?793?K (520?°C)) of recrystallized Fe–1 at.% Mo specimens, an irregular, ‘needle-like’ morphology of γ′-Fe₄N_{1? x} nucleated at the surface occurs. This γ′ iron nitride has an orientation relationship (OR) with the matrix close to the Nishiyama–Wassermann OR. The different morphologies of the formed compound layer can be interpreted as consequences of the ease or difficulty of precipitation of Mo as nitride as function of the defect density.     

Formation of the structure and physicomechanical properties of a quasicrystalline Al–Cu–Fe alloy upon plasma spraying

Quasicrystalline coatings prepared under various thermal conditions of spraying have been studied. Initial quasicrystalline powders with dispersion of 10–50 μm were prepared in a low-pressure arc discharge plasma. The coatings have been sprayed on copper rings using a swinging plasmatron. It is found that the increase in the quenching rate of melt droplets increases the chemical homogeneity and leads to formation of nanostructured formations. The precipitation of nanostructured grains (d < 100 nm) in the sprayed alloy leads to an increase in the mechanical characteristics (hardness, deformation, and ductility) and can be considered as an additional factor of hardening of the material.     

Magnetic properties of a non-equilibrium Al(Fe–Ni) alloy powder by rod-milling and chemical leaching

In this paper, the magnetic properties of non-equilibrium nanocrystalline phase by chemical leaching of as-milled Al_0.6(Fe_0.5Ni_0.5)_0.4 powder is reported. X-ray diffractometry (XRD), transmission electron microscopy (TEM), differential scanning calorimetry (DSC), vibrating sample magnetometry (VSM), and superconducting quantum interference device magnetometry (SQUID) were used to characterize the as-milled powder and leached specimens. The saturation magnetization M_s decreased approximately 15 times than that of the powder before milling. Magnetization sharply increased to approximately 580 °C, when cooling of the specimen from 750 °C. The broad peaks of the magnetization shifted towards a lower-temperature side and the peak intensity increased, with increasing external field. The irreversibility between the field-cooling (FC) and zero-field cooling (ZFC) for the specimen begins greatly above the wide ZFC magnetization maximum and occurs at relatively high temperature. The magnetization is higher at lower temperatures, with increasing external field.     

Initiation of discontinuous precipitation at interphase boundaries in a two-phase Zn–6.3 at.% Ag alloy

Discontinuous precipitation (DP) was found to initiate at both η′–ε interphase and η′–η′ grain boundaries in a two-phase Zn–6.3?at.%?Ag alloy consisting of ε and supersaturated η′ phases. The η′–ε interphase boundaries at which DP has initiated illustrated a sinusoidal interface during ageing, which implies that the morphological instability is a prerequisite for the DP initiation at an η′–ε interphase boundary. The application of the morphological instability model for solid–solid interfaces has indicated that the interface protuberances grow into the supersaturated η′ and the interphase boundary becomes unstable since the observed wavelength of serrated η′–ε interphase boundaries was larger than the critical value predicted by the model. A solute-depleted region is therefore established in front of the η′–ε interphase boundary, which provides an appropriate site leading to a DP reaction. Based on this, a nucleation mechanism of DP at the interphase boundaries is proposed accordingly: the allotriomorphs of DP can be directly developed from ε protuberances of a serrated interphase boundary.     

HREM analysis of structure and defects in a Σ5 (210) grain boundary in rutile

The structure of a 5 (210) boundary in rutile was investigated by high resolution electron microscopy (HREM). The boundary was stepped with an average inclination of about 5° from the symmetrical (210) plane. The steps were associated with 1/5[210] DSC lattice dislocations accommodating a deviation of about 2° from the exact 5 misorientation of 53.1°, and resulting in a misorientation of 51°. The boundary topography, the location of structural units and the local symmetry were determined using pattern recognition techniques. Flat terraces between steps had a periodic 5 (210) structure which exhibited mirror glide symmetry. Image simulations showed best agreement with experimental images for a model structure with a rigid body shift of 0.21 nm parallel, and a 0.10 nm volume contraction normal to the interface. This structure requires a high density of defects or an excess of Ti ions, presumably of lower oxidation state.     

Recovery of electrical resistivity,short-range order formation and migration of defects in electron-irradiated Fe–4Cr alloy doped with carbon

Resistivity recovery (RR) data of Cr4 alloy doped with carbon (Cr4C) after irradiation with 5 MeV electrons are presented and compared with RR data of non-doped Cr4 alloy. Analysis of the defect- and short-range order-induced parts of RR has confirmed the proposed earlier scheme of the evolution of Frenkel pair defects on post-irradiation anneal in Cr4 and Cr9. Vacancies start free migration around 205–210?K; however, the related peak of stage III is invisible in conventional RR plots. Interstitials atoms (IAs) trapped in stage I at configurations of several Cr atoms start their long-range migration at 220?K. Migrating vacancies are captured by carbon atoms in Cr4C while IAs are not. Dissociation of vacancies from carbon atoms at 350?K gives rise to a decoration of carbon atoms with Cr atoms. Indications are seen that a release of vacancies captured by atoms of residual nitrogen takes place around 250–260?K.     

Mesoscopic defects in the two-phase α + γ state of Fe–32 at % Ni alloy

An extreme discrepancy in the observed martensite structure when studying by means of optical and scanning microscopes in the same sample has been found. The results have been compared with data from the literature. An assumption on the effect of sample heating on the process of transformation of elastic spreads of fragments in the peripheral region of martensitic laminae into plastic spreads has been put forward.