Significance of stacking fault energy on microstructural evolution in Cu and Cu–Al alloys processed by high-pressure torsion

Disks of pure Cu and several Cu–Al alloys were processed by high-pressure torsion (HPT) at room temperature through different numbers of turns to systematically investigate the influence of the stacking fault energy (SFE) on the evolution of microstructural homogeneity. The results show there is initially an inhomogeneous microhardness distribution but this inhomogneity decreases with increasing numbers of turns and the saturation microhardness increases with increasing Al concentration. Uniform microstructures are more readily achieved in materials with high or low SFE than in materials with medium SFE, because there are different mechanisms governing the microstructural evolution. Specifically, recovery processes are dominant in high or medium SFE materials, whereas twin fragmentation is dominant in materials having low SFE. The limiting minimum grain size (d _min) of metals processed by HPT decreases with decreasing SFE and there is additional evidence suggesting that the dependence of d _min on the SFE decreases when the severity of the external loading conditions is increased.     

Effects of hydrogen and impurities on void nucleation in copper: simulation point of view

The mechanisms of hydrogen influence on vacancy cluster formation in copper are studied using numerical simulations. Vacancy agglomeration in clusters larger than divacancies is found to be energetically favourable, but in pure copper the cluster creation is prevented by the lack of binding between single vacancies. Hydrogen dissolved in the lattice readily accumulates in vacancy-type defects, changing their properties. A single vacancy can accommodate up to six hydrogen atoms. Hydrogen stabilizes divacancies and promotes vacancy cluster nucleation. In larger vacancy clusters, accumulated hydrogen prevents cluster collapse into stacking fault tetrahedra. In small voids, hydrogen prefers to remain in atomic form at the void surface, but when voids become sufficiently large, hydrogen molecules in the void interior can also be formed. Some common impurities in copper (O, S, P and Ag) contribute to void formation by capturing vacancies in their vicinity. In contrast, substitutional Ni has little effect on vacancy clustering but tends to capture interstitial hydrogen.     

Brittle-ductile behavior of a nanocrack in nanocrystalline Ni: A quasicontinuum study

The effects of stacking fault energy, unstable stacking fault energy, and unstable twinning fault energy on the fracture behavior of nanocrystalline Ni are studied via quasicontinuum simulations. Two semi-empirical potentials for Ni are used to vary the values of these generalized planar fault energies. When the above three energies are reduced, a brittle-to-ductile transition of the fracture behavior is observed. In the model with higher generalized planar fault energies, a nanocrack proceeds along a grain boundary, while in the model with lower energies, the tip of the nanocrack becomes blunt. A greater twinning tendency is also observed in the more ductile model. These results indicate that the fracture toughness of nanocrystalline face-centered-cubic metals and alloys might be efficiently improved by controlling the generalized planar fault energies.     

Dislocation density-based constitutive model for the mechanical behaviour of irradiated Cu

Performance degradation of structural steels in nuclear environments results from the formation of a high number density of nanometre-scale defects. The defects observed in copper-based alloys are composed of vacancy clusters in the form of stacking fault tetrahedra and/or prismatic dislocation loops that impede the motion of dislocations. The mechanical behaviour of irradiated copper alloys exhibits increased yield strength, decreased total strain to failure and decreased work hardening as compared to their unirradiated behaviour. Above certain critical defect concentrations (neutron doses), the mechanical behaviour exhibits distinct upper yield points. In this paper, we describe the formulation of an internal state variable model for the mechanical behaviour of such materials subject to these (irradiation) environments. This model has been developed within a multiscale materials-modelling framework, in which molecular dynamics simulations of dislocation–radiation defect interactions inform the final coarse-grained continuum model. The plasticity model includes mechanisms for dislocation density growth and multiplication and for irradiation defect density evolution with dislocation interaction. The general behaviour of the constitutive (homogeneous material point) model shows that as the defect density increases, the initial yield point increases and the initial strain hardening decreases. The final coarse-grained model is implemented into a finite element framework and used to simulate the behaviour of tensile specimens with varying levels of irradiation-induced material damage. The simulation results compare favourably with the experimentally observed mechanical behaviour of irradiated materials.     

Assessment of the thermodynamic dimension of the stacking fault energy

Especially with respect to high Mn and other austenitic TRansformation and/or TWinning Induced Plasticity (TRIP/TWIP) steels, it is a current trend to model the stacking fault energy of a stacking fault that is formed by plastic deformation with an equilibrium thermodynamic formalism as proposed by Olson and Cohen in 1976. In the present paper, this formalism is critically discussed and its ambiguity is stressed. Suggestions are made, how the stacking fault energy and its relation to the formation of hexagonal ?-martensite might be treated appropriately. It is further emphasized that a thermodynamic treatment of deformation-induced stacking fault phenomena always faces some ambiguity. However, an alternative thermodynamic approach to stacking faults, twinning and the formation of ?-martensite in austenitic steels might rationalize the specific stacking fault arrangements encountered during deformation of TRIP/TWIP alloys.     

Study of radiation damage in quartz single crystals irradiated with protons

The effect of proton irradiation on quartz single crystals is studied. Positron diagnostics (the angular distribution of annihilation photons (ADAP)) and acoustical and spectrophotometric methods are used to study radiation-induced defects. It is shown that a narrow component with intensity f in the ADAP spectrum is caused by parapositronium and determines the high sensitivity of the method used in studying special features of the quartz crystal structure. In this case, any process leading to a decrease in the probability of positrinium (Ps) formation (the capture of positrons by charged defects and the interaction with impurity ions and lattice distortions) decreases the intensity of the narrow component. The concentration of radiation-induced defects is estimated and their kinetics of annealing up to 873 K is studied.     

Si1-xGex合金半导体中CiCs和CiOi缺陷随Ge含量的变化

采用从头计算(ab initio)的方法对Si和Si_1-xGe_x合金半导体材料中C_iC_s缺陷的性质进行探讨,同时也对比调查了C_iO_i缺陷在Si和Si_1-xGe_x合金中的性质. 在不同Ge含量的Si_1-xGe_{x关键词： 1-x}Ge_x合金')" href="#">Si_1-xGe_x合金 从头计算法 iC_s缺陷')" href="#">C_iC_s缺陷 iO_i缺陷')" href="#">C_iO_i缺陷     

Subsurface defect evolution and crystal-structure transformation of single-crystal copper in nanoscale combined machining

ABSTRACT

In the paper, molecular dynamics simulation is applied to study the evolution and distribution of subsurface defects during nanoscale machining process of single-crystal copper. The chip-removal mechanism and the machined-surface-generative mechanism are examined through analysis of the dislocation evolution and atomic migration of the workpieces. The findings show that under different stresses and temperatures, the difference of the binding energy leads to a zoned phenomenon in the chip. Owing to elastic deformation, some of the dislocations could be recovered and form surface steps; moreover, the work hardening of the workpiece can be achieved on account of generation of twin boundaries, Lomer-Cottrell dislocations, and stacking fault tetrahedra (SFT) by plastic deformation. A process of evolution of an immobile dislocation group containing stair-rod dislocations into SFT is discovered, which is different from the traditional Silcox-Hirsch mechanism. Furthermore, a growth oscillation phenomenon, which corresponding stacking fault planes growth and retraction during the formation of the stable SFT, is discussed.     

X-ray induced luminescence of LiNbO3

X-ray induced luminescence has been observed in pure as well as Ni, Cu and Eu-doped LiNbO₃. The emission spectrum for both, pure congruently grown and doped samples, consists of a well-defined band peaked at ≈425 nm. The shape and height of this band is also independent of the amount of radiation-induced coloring in the crystal. It has been concluded that the emission corresponds to an intrinsic and bulk recombination process.     

GaN晶体中堆垛层错的高分辨电子显微像研究

借助高分辨电子显微像结合解卷处理的方法研究了GaN晶体中的堆垛层错.简要介绍了高分辨电子显微像的解卷处理原理，指出通过解卷处理可以把本来不直接反映待测晶体结构的高分辨电子显微像转换为直接反映晶体结构的图像.用高分辨电子显微像观察了GaN晶体中的堆垛层错，对高分辨电子显微像作了解卷处理.在解卷像上清晰可见缺陷核心的原子排列情况，据此确定了层错的类型.此外，还讨论了解卷处理在研究晶体缺陷中的效用. 关键词： GaN 晶体缺陷 高分辨电子显微学 解卷处理     

Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation

Variations of energy, stress, and magnetic moment of fcc Ni as a response to shear deformation and the associated ideal shear strength (τ(IS)), intrinsic (γ(SF)) and unstable (γ(US)) stacking fault energies have been studied in terms of first-principles calculations under both the alias and affine shear regimes within the {111} slip plane along the <112> and <110> directions. It is found that (i) the intrinsic stacking fault energy γ(SF) is nearly independent of the shear deformation regimes used, albeit a slightly smaller value is predicted by pure shear (with relaxation) compared to the one from simple shear (without relaxation); (ii) the minimum ideal shear strength τ(IS) is obtained by pure alias shear of {111}<112>; and (iii) the dissociation of the 1/2[110] dislocation into two partial Shockley dislocations (1/6[211] + 1/6[121]) is observed under pure alias shear of {111}<110>. Based on the quasiharmonic approach from first-principles phonon calculations, the predicted γ(SF) has been extended to finite temperatures. In particular, using a proposed quasistatic approach on the basis of the predicted volume versus temperature relation, the temperature dependence of τ(IS) is also obtained. Both the γ(SF) and the τ(IS) of fcc Ni decrease with increasing temperature. The computed ideal shear strengths as well as the intrinsic and unstable stacking fault energies are in favorable accord with experiments and other predictions in the literature.     

Effects of stacking fault energies on formation of irradiation-induced defects at various temperatures in face-centred cubic metals

ABSTRACT

By using the six sets of interatomic potentials for face-centred cubic metals that differ in the stacking fault energy (SFE) while most of the other material parameters are kept almost identical, we conducted molecular dynamics simulations to evaluate the effects of SFE on the defect formation process through collision cascades. The simulations were performed at 100, 300 and 600?K, with a primary knock-on atom energy of 50 keV. The number of residual defects is not dependent on the SFE at all the temperatures. For clusters of self-interstitial atoms (SIAs), their clustering behaviour does not depend on the SFE, either. However, the ratio of glissile SIA clusters tends to decrease with increasing SFE. This is because perfect loops, the edges of which split into two partial dislocations with stacking fault structures between them in most cases, prefer to form at lower SFEs. The enhanced formation of glissile SIA clusters at lower SFEs can also be observed even at increased temperature. Because most large vacancy clusters have stacking fault structures, they preferentially form at lower SFE; however, it is observed only at the lowest temperature, where the mean size increases with decreasing SFE. At higher temperatures, because of their extremely low number density, the vacancy clustering behaviour does not depend on the SFEs.     

Atomic configuration of microtwins in alloys having Ll2 superstructure

In the approximation of paired interatomic potentials of the Morse type, modeling is done on the atomic configuration and energy of formation of superstructure stacking faults and superstructure twinning stacking faults in the ordered alloys Cu₃Au and Ni₃Fe, and also in the intermetallide Ni₃Al. Features are observed in the local deformation of the crystal lattice defects near equilibrium (in terms of internal energy), and the principle difference in the state of the atomic surroundings of the examined plane defects is shown. In alloys of Cu₃Au and Ni₃Fe, calculations are done for different values of the long-range order parameter. A difference is detected in the variation of the energy of formation of superstructure twinning stacking faults in alloys of Cu₃Au and Ni₃Fe with the long-range order parameter. This difference correlates with experimental observation of the properties when varying the temperature in the alloys.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 31–36, November, 1987.     

170 keV Proton radiation effects on low-frequency noise of bipolar junction transistors

In this paper, the electrical properties and low-frequency noise for bipolar junction transistors irradiated by 170?keV proton are examined. The result indicates that for the sample under proton irradiation with fluence 1.25?×?10^14?p/cm², base current I_B in low bias range (V_BE < 0.7?V) increases due to superimposition of radiation-induced recombination current, while the gain decreases significantly. Meanwhile, the low-frequency noise increases in the proton-irradiated sample. By analysis of evolution of parameters extracted from low-frequency noise power spectra, it is demonstrated that radiation-induced noise is mainly originated from carrier fluctuation modulated by generation–recombination centers (G–R centers) located at the interface of Si/SiO₂, which are introduced by proton-radiation-induced defects. It is also confirmed that the electrical properties and noise behavior of irradiated sample are mostly affected by the carrier recombination process caused by G–R centers at the interface of Si/SiO₂ than by G–R centers in EB junctions.     

深过冷液态Al-Ni合金中枝晶与共晶生长机理

在自由落体条件下实现了液态Al-4 wt.%Ni亚共晶、Al-5.69 wt.%Ni共晶和Al-8 wt.%Ni过共晶合金的深过冷与快速凝固. 计算表明, (Al+Al₃Ni)规则纤维状共晶的共生区是4.8–15 wt.%Ni成分范围内不闭合区域, 且强烈偏向Al₃Ni相一侧. 实验发现, 随液滴直径的减小, 合金熔体冷却速率和过冷度增大, (Al)和Al₃Ni相枝晶与其共晶的竞争生长引发了Al-Ni 共晶型合金微观组织演化. 在快速凝固过程中, Al-4 wt.%Ni亚共晶合金发生完全溶质截留效应, 从而形成亚稳单相固溶体. 当过冷度超过58K时, Al-5.69 wt.%Ni 共晶合金呈现从纤维状共晶向初生(Al) 枝晶为主的亚共晶组织演变. 若过冷度连续增大, Al-8 wt.%Ni过共晶合金可以形成全部纤维状共晶组织, 并且最终演变为粒状共晶.     

TEM study on relationship between stacking faults and non-basal dislocations in Mg

Recent interest in the study of stacking faults and non-basal slip in Mg alloys is partly based on the argument that these phenomena positively influence mechanical behaviour. Inspection of the published literature, however, reveals that there is a lack of fundamental information on the mechanisms that govern the formation of stacking faults, especially I1-type stacking faults (I1 faults). Moreover, controversial and sometimes contradictory mechanisms have been proposed concerning the interactions between stacking faults and dislocations. Therefore, we describe a fundamental transmission electron microscope investigation on Mg 2.5 at. % Y (Mg–2.5Y) processed via hot isostatic pressing (HIP) and extrusion at 623 K. In the as-HIPed Mg–2.5Y, many 〈c〉 and 〈a〉 dislocations, together with some 〈c + a〉 dislocations were documented, but no stacking faults were observed. In contrast, in the as-extruded Mg–2.5Y, a relatively high density of stacking faults and some non-basal dislocations were documented. Specifically, there were three different cases for the configurations of observed stacking faults. Case (I): pure I2 faults; Case (II): mixture of I1 faults and non-basal dislocations having 〈c〉 component, together with basal 〈a〉 dislocations; Case (III): mixture of predominant I2 faults and rare I1 faults, together with jog-like dislocation configuration. By comparing the differences in extended defect configurations, we propose three distinct stacking fault formation mechanisms for each case in the context of slip activity and point defect generation during extrusion. Furthermore, we discuss the role of stacking faults on deformation mechanisms in the context of dynamic interactions between stacking faults and non-basal slip.     

Doping effects on the stacking fault energies of the γ’ phase in Ni-based superalloys

The doping effects on the stacking fault energies(SFEs),including the superlattice intrinsic stacking fault and superlattice extrinsic stacking fault,were studied by first principles calculation of the/phase in the Ni-based superalloys.The formation energy results show that the main alloying elements in Ni-based superalloys,such as Re,Cr,Mo,Ta,and W,prefer to occupy the Al-site in Ni3 AI,Co shows a weak tendency to occupy the Ni-site,and Ru shows a weak tendency to occupy the Al-site.The SFE results show that Co and Ru could decrease the SFEs when added to fault planes,while other main elements increase SFEs.The double-packed superlattice intrinsic stacking fault energies are lower than superlattice extrinsic stacking fault energies when elements(except Co) occupy an Al-site.Furthermore,the SFEs show a symmetrical distribution with the location of the elements in the ternary model.A detailed electronic structure analysis of the Ru effects shows that SFEs correlated with not only the symmetry reduction of the charge accumulation but also the changes in structural energy.     

Inverse grain-size effect on twinning in nanocrystalline Ni

A long-standing controversy exists between molecular dynamics simulations and experiments on the twinning propensity of nanocrystalline (NC) face-centered-cubic metals. For example, three-dimensional molecular dynamics simulations rarely observed twins in NC Ni, whereas experiments readily observed them. Here this discrepancy is resolved by experimental observation of an inverse grain-size effect on twinning. Specifically, decreasing the grain size first promotes twinning in NC Ni and then hinders twinning due to the inverse grain-size effect. Interestingly, no inverse grain-size effect exists on stacking fault formation. These observations are explained by generalized planar fault energies and grain-size effect on partial emissions.