Electronic structure of edge dislocation of core-doped Ti in Fe

The electronic structure of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along [100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy, impurity formation energy, interatomic energy, Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system, it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system, which implies that the Ti-doped dislocation system is more stable than the clean dislocation system. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti, which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure and the energies, we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials.     

First-principles investigation of the impurity-kink interaction in bcc iron

Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the effect of light impurities C and N on the electronic structure of kink on the [100]（010） edge dislocation （ED） in bcc iron. Our energetic calculations show that the light impurities have a strong segregation tendency to enter the kink. The results of the charge distribution and the local density of states indicate that the strong bonds between the impurity atoms and the neighboring Fe atoms are formed due to the hybridizations of impurity atoms 2p states and Fe 3d4s4p states. The introduction of light impurities can stabilize the kink system, and impedes the sideward motion of the kink in the [100]（010） ED. This is, the light impurities induce a strong pinning effect on the [100]（010） ED and may result in the solid solute hardening.     

Influence of slip system combination models on crystal plasticity finite element simulation of NiTi shape memory alloy undergoing uniaxial compression

The influence of various slip system combination models on crystal plasticity finite element simulation of Ni Ti shape memory alloy subjected to uniaxial compression deformation is investigated according to three combinations of slip systems, including combination of {010}100and {110}111slip modes, combination of {110}100and {110}111slip modes and combination of {110}100, {010}100and {110}111slip modes, which consist of 18, 18 and 24 slip systems, respectively. By means of simulating mechanical response,strain distribution, stress distribution and Schmid factor, it can be found that in terms of simulation accuracy,combination of {110}100and {110}111slip modes is in good agreement with combination of {110}100,{010}100and {110}111slip modes. The contribution of {110}100slip mode to plastic strain is primary in plastic deformation of Ni Ti shape memory alloy, whereas {010}100slip mode, which makes small contribution to plastic deformation, can be regarded as the unfavorable slip mode. In the case of large plastic strain, the {010}100slip mode contributes to the formation of(001) [010] texture component, while {110}100and {110}111slip modes facilitate the formation of γ-fibre(111) texture.     

Electrochemical determination of Gibbs free energy of formation of magnesium ferrite

The standard Gibbs free energy of formation of magnesium ferrite was determined by means of two types of solid state electrochemical cells: one using MgZr₄(PO₄)₆ (MZP) as the solid electrolyte and the other using CaF₂ as the solid electrolyte. The first cell was operated in the range of 950 to 1100 K. The second cell was operated in the range of 1125 to 1200 K. The reversibility of the cell EMFs was confirmed by microcoulometric titration. The Gibbs energy changes of magnesium ferrite relative to component oxides were calculated based on EMF measurements and are given by following expressions, respectively: △$G_Ⅰ^{{\rm{\rlap{-} o}}}$ = -3579-15 T (J/mol) and △$G_Ⅱ^{{\rm{\rlap{-} o}}}$ =6258-24.3 T (J/mol). The results obtained from two different cells are consistent with each other. The results also are in agreement with Rao's and Tretjakov's data in the measured temperature range. When the Gibbs free energies of formation of MgO and Fe₂0₃ were substituted in the reaction, the Gibbs free energies of formation of MgFe₂0₄ was obtained in two temperature ranges and the for mations are shown as follows: △$G_{Ⅰ\;{\rm{Formation}}}^{{\rm{\rlap{-} o}}}$ =-1427394+360.5 T (J/mol) and △$G_{Ⅱ\;{\rm{Formation}}}^{{\rm{\rlap{-} o}}}$ =-1417557+351.2 T (J/mol).     

Texture of deformed Cu-Cr-Zr alloys

The influences of plastic deformation, aging treatment, and alloying elements on the texture of Cu-Cr-Zr alloys were ex- plored. The texture component and intensity of Cu-Cr-Zr alloys under various working conditions after aging treatment were characterized using the orientation distributing function (ODF). The influence of Zr content on the texture of Cu-Cr-Zr alloys was also analyzed. The reduction pass and deformation level were primary factors influencing the texture. Rolling texture appeared in a rolled plate and the fibrous textures of {111} and {001} were detected after 80% deformation. Fibrous texture with a main constituent of {111} improved the tensile strength of the alloy wire. The texture contents of {110}〈331〉 and {110}〈112〉 were predominated, whereas, those of {113}〈332〉 and {112}〈111〉 were in the minority in the Cu-Cr-Zr alloy with a higher Zr content (〉0.5wt%). However, in the samples with a lower Zr content (〈0.1wt%), the texture contents of {113}〈332〉, {112}〈111〉, and {111}〈110〉 were in the majority.     

Microstructure and texture evolution of cold-rolled deep-drawing steel sheet during annealing

In accordance with experimental results about the annealing microstructure and texture of cold-rolled deepdrawing sheet based on the compact strip production (CSP) process, a two-dimensional cellular automation simulation model, considering real space and time scale, was established to simulate recrystallization and grain growth during the actual batch annealing process. The simulation results show that pancaked grains form during recrystallization. {111} advantageous texture components become the main parts of the recrystallization texture. After grain growth, the pancaked grains coarsen gradually. The content of {111} advantageous texture components in the annealing texture increases from 55vol% to 65vol%; meanwhile, the contents of {112}〈110〉 and {100}〈110〉 texture components decrease by 4% and 8%, respectively, compared with the recrystallization texture. The simulation results of microstructure and texture evolution are also consistent with the experimental ones, proving the accuracy and usefulness of the model.     

Effect of rolling geometry on the mechanical properties,microstructure and recrystallization texture of Al-Mg-Si alloys

The effect of rolling geometry on mechanical properties, microstructure, and recrystallization texture of Al-Mg-Si alloys was studied by means of tensile tests, microstructural observations, and electron backscatter diffraction measurements. The results reveal that the elongation and the average plasticity strain ratio (r) values of the T4P (pre-aging plus natural aging)-treated alloy sheet with a rolling geometry value between 1 and 3 are somewhat higher than those of the T4P-treated sheet with a rolling geometry value between 3 and 6. The deformation and recrystallization microstructures of the sheet with a rolling geometry value between 1 and 3 are more uniform than those of the sheet with a rolling geometry value between 3 and 6. The former also possesses somewhat higher surface quality. H {001}〈110〉 and Goss {110}〈001〉 orientations are the main recrystallization texture components for the former case, whereas the latter case only includes H{001}〈110〉 orientation. Texture gradients are present in the two alloy sheets. Shear texture component F on the surface of the sheet with a rolling geometry value between 3 and 6 and its higher texture gradients have revealed that non-uniform deformation occurred during cold rolling. The effects of texture on the yield strength and r value were also discussed.     

Recent developments in crystallographic investigation of martensitic transformation

The results and new knowledge obtained in recent years by using an atom force microscope (AFM) to investigate the surface relieves and to reveal the lattice deformation characteristics in martensitic transformation (MT) are summarized. All-round analysis and research about crystallography and morphology of MT have been done based on our "displacement vector" theory. New viewpoints that the "invariant-plane-strain" criterion have no universality and that the large rotation of habit-planes takes place in {557} lath and {225} plate martensites are put forward. Thereby, the formation mode of {557} martensite is established, which is in good agreement with the experimental results. Finally, according to the self-accommodation principle between variants crystallographic calculations of twin and multi-variant martensites in shape memory alloys have been carried out. The calculation method greatly simplifies the crystallographic calculation process of phenomenological theory. And the calculated results are in good agreement with experimental ones.     

Texture evolution of Al-Mg-Li aeronautical alloys in in-situ tension

Texture evolution in extruded and hot-rolled Al-Mg-Li aeronautical alloys during in-situ tension was investigated by using electron backscattered diffraction (EBSD). A field emission scanning electron microscope (FE-SEM) and a MICROTEST-5000 tensile stage were used to carry out in-situ tension tests and observations. The crystallographic texture of the extruded sample changed from weak cube texture {001}〈100〉 to texture {018}〈081〉 during tension fracture. However, strong Brass {110}〈112〉 in the hot-rolled sample was modified into a mixture texture component of Brass {110}〈112〉 and S {123}〈634〉 during tension fracture. Texture evolution in the two samples during tension can be explained by the rotation of grain orientation.     

Coarsening behavior of γ′ and γ″ phases in GH4169 superalloy by electric field treatment

The coarsening behaviors of γ′ and γ″ phases in GH4169 alloy aged at 1023 and 1073 K with electric field treatment (EFT) were investigated by transmission electron microscopy (TEM) and positron annihilation lifetime spectroscopy (PALS). It is demonstrated that precipitation coarsening occurs, and the growth activation energies of γ′ and γ″ phases can be decreased to 115.6 and 198.1 kJ·mol?1, respectively, by applying the electric field. The formation of a large number of vacancies in the matrix is induced by EFT. Due to the occurrence of vacancy migration, the diffusion coefficients of Al and Nb atoms are increased to be 1.6–5.0 times larger than those without EFT at 1023 or 1073 K. Furthermore, the formation of vacancy clusters is promoted by EFT, and the increase in strain energy for the coarsening of γ′ and γ″ phases can be counterbalanced by the formation of vacancy clusters.     

Influence of reaction stresses induced by dislocation slips on the orientation evolution in bcc metals

A plastic deformation model for bcc metals is proposed in consideration of reaction stresses.The shear strains and the corresponding reaction stresses induced by the activation of dislocations are calculated in the model,which will influence the following dislocation activation.The rolling texture in bcc metals is simulated up tp 80% reduction,whille the ratio of critcal resolved shear stresses between the dislocations slippingon the {110}and{112}planes is chosen as 0.95.The corresponding calculation is also conducted with the activation of second dislocation,if the difference between the orientation factor of the two dislocations with maximal orientation factors is lower than 5%.It is shown that the simulated texture is closer to that of the 80% rolled interstitial free steels than other modeling.It is believed that the new model can give more attention to both of the strain and stress continuities during the plastic deformation of polycrystalline metals,and therefore approaches closer to the real deformation process in bcc metals.     

Evolution of dislocation patterns and its application in prediction of flow stress

The feature of dislocation patterns generated in plastic deformation is the ordered structure of alternative appearance of high and low dislocation density zones. With regard to the system of edge and screw dislocations, a nonlinear partial differential equation (eq. (13) in the text) including high order terms is established based on the reaction-diffusion equation. The contribution of cross slip of screw dislocations to the edge dislocation density is also considered in the analysis. The established equation has the typical feature of nonlinear system. Therefore, one does not need to deal with the complex expressions of the reaction and generation terms for dislocations. By theoretical analysis, the distance between adjacent high dislocation density zones (cell size or distance between cell wails) is obtained. By using this relationship, the flow stresses of ultrafine grained (UFG)copper and aluminum are predicted. The calculated results are well consistent with the experimental.     

Textures of high-strength and low-expansion Fe-Ni alloy wires during cold-drawing processes

Textures of high-strength and low-expansion Fe-Ni alloy wires during cold-drawing processes were investigated using X-ray diffraction (XRD) and electron back scatter diffraction (EBSD) techniques. The experimental results show that the 〈111〉 and 〈100〉 fibre textures are the main texture components, and crystalline grains in the surface are more fine and uniform than those in the center of Fe-Ni alloy wires during cold-drawing processes. It is found that the volume fraction of the 〈111〉 fibre texture component determined by quantitative regression calculation of the Gaussian distribution function reaches more than 60% and the strong 〈111〉 fibre texture component favors the torsional property of Fe-Ni alloy wires.     

Mechanism of skeletal reorganization of 1,6-enynes catalyzed by GaCl<Subscript>3</Subscript>

The mechanism of skeletal reorganization of 1,6-enynes catalyzed by GaCI3 has been studied with the density functional method at the B3LYP/6-31G* level. The structures and energies of the stationary points were calcu-lated to identify the activation barriers. The transition stateswere testified with vibration analysis and IRC calculations.The results of calculation show that the conversion of 1,6-enynes is a step-wise reaction. The whole reaction process is formation and migration of three-membered cycle involvinga three-center and two-electron (3c-2e) bond. High stereose-lectivity of the reaction is in good agreement with experimental results.     

DSC analyses of static and dynamic precipitation of an Al–Mg–Si–Cu aluminum alloy

In the present investigation, both static and dynamic precipitations of an Al–Mg–Si–Cu aluminum alloy after solid-solution treatment(SST)were comparatively analyzed using differential scanning calorimetry(DSC). Dynamic aging was performed in the SST alloy through equal channel angular pressing(ECAP) at different temperatures of room temperature, 110, 170, 191 and 300 1C. For comparison, static artificial aging was conducted in the SST alloy at 191 1C with two aging times of 4 and 10 h. The DSC analyses reveal that the dynamic precipitation has occurred in the ECAPed samples, while the activation energies associated with the strengthening precipitates in the dynamic samples are considerably higher than the energies in the SST and static aged samples. The higher activation energies are probably attributed to the smaller grains and higher dislocation density developed after ECAP. The results in the present investigation allow the prediction of the type of the dynamic precipitates to influence the strength of the ultrafine grained alloy during ECAP at various temperatures.     

Theoretical critical value curve and driving force formation of ecological migration in the arid land

The features of the fragile eco-environment of the arid land decide that its capacity of disturbance-resistance is lower. The natural desert oases in the arid land are in mosaic patches distributed in a wide Gobi desert. The population distribution is greatly dependent on water resources. The population is characterized with dispersed distribution, simple production and living style, and poverty and remoteness. The reason why the ecological migrations are carried out lies in the ecological problems. ＂Ecological degradation＂ is the main driving force of the ecological migration. Then, the strength of the driving force depends on the degree of ecological degradation. Hence, whether to carry out ecological migration depends on the extent of ecological degradation. Theoretically, the critical value curve for calculating ecological migration in the arid land is put forward through comprehensive research of relative problems of ecology, economics etc., combined with the ecological migration experience in the arid land, and based on the features of the arid environment. In this article, with this curve, the theoretical research and some practice of the ecological migration have been done from the perspective of natural behavior and governmental behavior of the driving force formation of ecological migration. It analyses the active driving force （factors） and negative forces （factors）, and points out the timing and steps of implementing the ecological migration in the arid land. The theoretical curve embodies certain originality and applicability, which provides a quantitative method for evaluating the degree of ecological degradation and the theoretical base for implementing ecological migration projects.     

Effect of dislocation structure evolution on low-angle grain boundary formation in 7050 aluminum alloy during aging

The effect of dislocation structure evolution on low-angle grain boundary formation in 7050 aluminum alloy during aging was studied by using optical microscopy, transmission electron microscopy, and electron backscatter diffraction analysis of misorientation angle distribution, cumulative misorientation and geometrically necessary dislocation (GND) density. Experimental results indicate that coarse spindle-shaped grains with the dimension of 200 μm×80 μm separate into fine equiaxed grains of 20 μm in size as a result of newborn low-angle grain boundaries formed during the aging process. More specifically, the dislocation arrays, which are rearranged and formed due to scattered dislocations during earlier quenching, transform into low-angle grain boundaries with aging time. The relative frequency of 3°-5° low-angle grain boundaries increases to over 30%. The GND density, which describes low-angle grain boundaries with the misorientation angle under 3°, tends to decrease during initial aging. The inhomogeneous distribution of GNDs is affected by grain orientation. A decrease in GND density mainly occurs from 1.83×1013 to 4.40×1011 m-2 in grains with 〈111〉 fiber texture. This is consistent with a decrease of unit cumulative misorientation. Precipitation on grain boundaries and the formation of a precipitation free zone (PFZ) are facilitated due to the eroding activity of the Graff etchant. Consequently, low-angle grain boundaries could be readily viewed by optical microscopy due to an increase in their electric potential difference.     

AFM quantitative analysis and determination of shear angle of {259}f martensitic surface relief

An attentive observation and quantitative analysis of {259}f martensitic surface relief in an Fe-23Ni-0.55C alloy are made by means of an atomic force microscope (AFM), and different martensitic variants' shear angles are determined in this paper. The experiments show that {259}f martensitic surface relief exhibits regular shape in many cases, which is in agreement with the prediction of invariant plane strain (IPS). Generally, {259}f martensitic surface relief appears to be "N"-shaped, but it is tent-shaped in the case of zigzag-shaped martensite. The compressed deformation of parent phase diminishes the surface relief in size but with little change of its relief angle. {259}f martensitic surface relief, large or small, has approximately the same relief angles, exhibiting a good "self-similar fractal". The determined values of different {259}f martensitic variants' shear angles are in fine agreement with the prediction of Wechsler-Liberman-Read (W-L-R) theory, with only a slight difference of less than 3.65°.     

Formation of abnormal high pressure and its application in the study of oil-bearing property of lithologic hydrocarbon reservoirs in the Dongying Sag

The mechanisms of abnormal high pressures are studied in this paper, and it is concluded that the undercompaction, hydrocarbon generation and stratum denudation are obviously effective to fluid pressure buildup. Because of the episodic difference, the hydrocarbon generation and stratum denudation are the main factors influencing oil-gas migration. On the basis of basin evolutionary analysis in the Dongying Sag, it is considered that the undercompaction mainly caused the abnormal pressure before the first denudation by the uplift in Late Paleogene, while hydrocarbon generation was the main factor of abnormal pressure after the denudation. The second denudation occurred in Late Neogene, which changed the pressure field and induced the fluid migration. The development of overpressures is the necessary condition to the formation of lithologic hydrocarbon reservoirs, which have positive correlations to overpressures. According to the fullness of the present reservoirs, the quantitative relations between oil-bearing property and driving forces of reservoir formation were determined, the latter were decided by dynamic source, reservoir capillary pressure, fluid pressure of surrounding rocks and the dynamic attenuation in different conducting systems.     

MD simulation of asymmetric nucleation and motion of h011] superdislocations in TiAl

The nucleation and propagation of h011]superdislocations in intermetallic TiAl were investigated using molecular dynamics simulations and static energetics calculation,as part of our systematic effort to understand the twining and dislocation behavior of alloys based on c-TiAl.It was found that compared to ordinary dislocations in disordered crystals,superdislocations in ordered TiAl lattice behave differently when sheared in the two opposite senses along[0"11]direction.This difference is due to the lower L10lattice symmetry compared with the face-centered cubic(fcc)lattice that it based on,with different yield stress and strain,and dislocation core dissociation and motion.Superdislocations nucleated in the form of loops dissociated in a planar manner into four Shockley partials separated by three kinds of faults:superlattice intrinsic stacking fault(SISF),anti-phase domain boundary(APB)and complex stacking fault(CSF),with partial separations depending on the sense of shearing and dislocation character.During loop expansion,the dislocation core changes both in width and dissociation manner depending on the character of the segment in the loop.The core contains four partials close to edge orientation,gradually changing to three fold near 60°,and finally into twofold dissociationaround 30°character.Superdislocations may have multiple critical resolved shear stresses(CRSS)for motion depending on dissociation and shearing sense even for the same slip system,with lower critical stress for the motion when SISF is in leading position.