Interaction of point defects with twin boundaries in Au： A molecular dynamics study

The molecular dynamics simulation technique with many-body and semi-empirical potentials （based on the embedded atom method potentials） has been used to calculate the interactions of point defects with （1 1 1）, （1 1 3）, and （1 2 0） twin boundaries in Au at different temperatures. The interactions of single-, di-, and tri-vacancies （at on- and off-mirror sites） with the twin interfaces at 300 K are calculated. All vacancy clusters are favorable at the on-mirror arrangement near the （1 1 3） twin boundary. Single- and di-vacancies are more favorable at the on-mirror sites near the （1 1 l） twin boundary, while they are favorable at the oft-mirror sites near the （1 2 0） twin boundary. Almost all vacancy clusters energetically prefer to lie in planes closest to the interface rather than away from it, except for tri-vacancies near the （1 2 0） interface at the off-mirror site and for 3.3 and 3.4 vacancy clusters at both sites near the （1 1 1） interface, which are favorable away from the interface. The interaction energy is high at high temperatures.     

Point defect interactions with crystal interfaces

The structures of a small closed system of grain boundaries and the interactions of vacancies with these boundaries has been investigated using computer simulation techniques based on empirical interatomic potentials. The boundaries chosen are the {;111}; and {;112}; twins in both body centred cubic and face centred cubic metals, the potentials used being matched to the physical properties of iron and copper. Two stable structures arise for the {;112};_bcc twin so that effectively five boundaries have been studied. The structures and energies of these are extremely varied, the {;112};_fcc twin in particular being very broad. This influences the binding of vacancies to the boundaries and the migration of vacancies along the boundaries. Near the {;111};_bcc twin a split-vacancy consisting of a divacancy and an interstitial is the most stable configuration. This has a very high binding energy and an exceptionally high migration energy. Near the other boundaries the vacancy migration energies are less than in the bulk. The implications of the results are discussed.     

Positron annihilation in vacancies at grain boundaries in metals

The behavior of vacancies in selected coherent grain boundaries (GBs) in Fe and Ni is studied by means of molecular dynamics simulations. Corresponding positron lifetimes are calculated using the atomic superposition method. There is a difference between the vacancy behavior in Fe and Ni in dependence on temperature. In Ni, vacancies at GBs appear to diminish substantially their free volume (and lifetime) with the increasing temperature, which can be attributed to ‘vacancy delocalization’. Contrary, GB vacancies remain stable up to apparently higher temperatures in Fe.     

Thermal disordering near a Σ=3{111} twin boundary in Cu3Au

Symmetrical and asymmetrical configurations of a =3 (111) twin boundary in Cu₃Au are studied by means of energy minimization and Monte Carlo simulations of a rigid lattice, using an adapted n-body potential. We find that relaxation occurring in the neighborhood of the boundary is larger for asymmetrical than for the symmetrical minimum energy configurations. From energy minimization the latter are also shown to correspond to the lowest excess energy. For the asymmetrical twin structure, Monte Carlo calculations of the long-range order parameter on a local basis show the existence of prewetting effects, i.e., the appearance well below the critical temperature of several partially disordered layers at each side of the twin boundary. In contrast, the order is preserved in the symmetrical twin in the same temperature range. These results are consistent with experimental observations of wetting in =3 (111) twins in Cu₃Au, and it is found to occur at lower temperature in asymmetrical than in symmetrical boundaries.     

Characterization of twinning in electrodeposited Ni–Mn alloys

Twinning is ubiquitous in electroplated metals. Here, we identify and discuss unique aspects of twinning found in electrodeposited Ni–Mn alloys. Previous reports concluded that the twin boundaries effectively refine the grain size, which enhances mechanical strength. Quantitative measurements from transmission electron microscopy (TEM) images show that the relative boundary length in the as-plated microstructure primarily comprises twin interfaces. Detailed TEM characterization reveals a range of length scales associated with twinning beginning with colonies (～1000?nm) down to the width of individual twins, which is typically <50?nm. We also consider the connection between the crystallographic texture of the electrodeposit and the orientation of the twin planes with respect to the plating direction. The Ni–Mn alloy deposits in this work possess a {110}-fiber texture. While twinning can occur on {111} planes either perpendicular or oblique to the plating direction in {110}-oriented grains, plan-view TEM images show that twins form primarily on those planes parallel to the plating direction. Therefore, grains enclosed by twins and multiply twinned particles are produced. Another important consequence of a high twin density is the formation of large numbers of twin-related junctions. We measure an area density of twin junctions that is comparable to the density of dislocations in a heavily cold-worked metal.     

Control of grain boundary microstructures in molybdenum polycrystals by thermomechanical processing of single crystals

The formation of grain structures and grain boundary microstructures in polycrystalline molybdenum, produced by thermomechanical processing from cylindrical single crystals with different initial surface normal orientations of ?110?, ?111? and ?112?, were investigated with the objective of controlling grain boundary microstructures. The polycrystalline specimens displayed different microstructures depending on the initial orientation of the single crystal and the deformed microstructure. The recrystallized microstructure was composed of some oriented-grain clusters, in which grains possessing a similar orientation were assembled. The frequency of low-angle boundaries was very high in the oriented-grain clusters. A close relationship also existed between the grain boundary character distribution (GBCD) and the triple junction distribution. Grain boundary microstructures were compared of bcc molybdenum and fcc polycrystalline materials with reference to path-dependent percolation resistance.     

Statistical analyses of deformation twinning in magnesium

To extract quantitative and meaningful relationships between material microstructure and deformation twinning in magnesium, we conduct a statistical analysis on large data sets generated by electron backscattering diffraction (EBSD). The analyses show that not all grains of similar orientation and grain size form twins, and twinning does not occur exclusively in grains with high twin Schmid factors or in the relatively large grains of the sample. The number of twins per twinned grain increases with grain area, but twin thickness and the fraction of grains with at least one visible twin are independent of grain area. On the other hand, an analysis of twin pairs joined at a boundary indicates that grain boundary misorientation angle strongly influences twin nucleation and growth. These results question the use of deterministic rules for twin nucleation and Hall–Petch laws for size effects on twinning. Instead, they encourage an examination of the defect structures of grain boundaries and their role in twin nucleation and growth.     

Energy barriers associated with slip–twin interactions

The energetics of slip–coherent twin boundary (CTB) interactions are established under tensile deformation in face centered cubic (fcc) copper with molecular dynamics simulations, exploring the entire stereographic triangle. The CTBs serve as effective barriers in some crystal orientations more than others, consistent with experimental observations. The resulting dislocation structures upon slip–twin reactions are identified in terms of Burgers vector analysis. Visualization of the dislocation transmission, lock formation, dislocation incorporation to twin boundaries, dislocation multiplication at the matrix–twin interface and twin translation, growth, and contraction behaviors cover the most significant reactions that can physically occur providing a deeper understanding of the mechanical behavior of fcc alloys in the presence of twin boundaries. The results make a distinction between deformation and annealing twins interacting with incident dislocations and point to the considerable role both types of twins can play in strengthening of fcc metals.     

Asymmetrical twin boundaries and highly dense antiphase domains in BaNb0.3Ti0.7O3 thin films

Asymmetrical twin boundaries and highly dense antiphase domains were identified by means of transmission electron microscopy in a perovskite-based BaNb_0.3Ti_0.7O₃ thin film grown by laser molecular beam epitaxy on a SrTiO₃ (001) substrate. The microstructural characteristics of the BaNb_0.3Ti_0.7O₃ film were clarified in terms of lamellar {111} twins and antiphase domains, the domain boundaries of which are 1/2?110? stacking faults. It is proposed that the intersections of (111) twinning with the antiphase domain boundaries result in the asymmetrical twin boundaries.     

Incompatibility and preferred morphology in the self-accommodation microstructure of β-titanium shape memory alloy

The frequency distribution of habit plane variant (HPV) clusters and the deviation from twin orientation relationships (ORs) at the junction plane (JP) are investigated by transmission electron microscopy together with theoretical evaluation of the kinematic compatibility (KC) at the JP in a β-titanium shape memory alloy. Even though there are more than 10 types of possible HPV clusters, only three types are formed. V-shaped couplings of HPVs by {111} type I twins (V_I: 49%) and by ?211? type II twins (V_II: 42%) are the predominant types. A triangular morphology due to coupling of {111} type I twins is observed with a frequency of only 9%. These preferred morphologies are well explained by the degree of incompatibility (the rotation necessary for compatible connection of HPVs). The exact twin OR and KC are maintained at the JP in a V_I cluster instead of KC at the habit plane (HP), whereas the JP in a V_II cluster is incompatible and the ?211? type II twin OR shows slight deviation at the JP by about 0.4°. The competition between KC at the JP and KC at the HP (invariant plane) is responsible for the frequency distribution of HPV clusters and the character of the interfaces in the self-accommodation microstructure.     

Changes in the photoluminescence spectrum near twin boundaries in ZnTe crystals produced by rapid crystallization

{111} ZnTe crystals with various densities of twin boundaries in the growth direction were produced at ～670°C by the chemical vapor deposition method with the vapor environment offset toward an excess of Zn. Defects are formed in conical crystallites (up to 5 mm in height and with lateral dimensions of 10–500 μm at the bottom and up to 2 mm at the top) due to instabilities in the crystallization front, which arise because of convection-type heat and mass exchange in the oversaturated vapor medium. The influence of twin boundaries on the distribution of chemical impurities and the electronic spectrum of ZnTe was studied using x-ray diffractometry, scanning electron microscopy, and low-temperature photoluminescence (PL). It is found that rapid low-temperature growth of [111] ZnTe polycrystals from the vapor phase with an excessive Zn content favors the intensive formation of rotation and reflection twins. The incoherent [111] boundary of reflection twins is conductive to the separation and accumulation of impurities. In the regions of a crystal with a high density of reflection twins, exciton-impurity complexes (I _C , I _X ) and a Y strip, which is usually related to extended defects (dislocations, twins, crystallite boundaries), are found in the low-temperature PL spectra. Additional studies show that I _X is related to excitons trapped by neutral isoelectronic or charged defects and that I _C is probably due to an impurity of group IV of the Periodic Table.     

Thermal evolution of defects produced by implantation of H, D and He in Silicon

Despite decades of study, voids in silicon produced by implantation of H or He followed by annealing continue to be a topic of interest. There are two key applications: gettering of heavy metal impurities, and “ion cutting” used in silicon-on-insulator fabrication. Positron annihilation is one of the few techniques that can probe the vacancies and vacancy clusters that are the precursors to void formation. Data from recent studies will be discussed, including (I) isotopic substitution, in which comparisons of H vs. D implantation permit examination of the impact of primary point defects vs. chemical effects. Remarkable differences exist between H and D in blistering of silicon - ion doses 2-3 times higher are required for blistering with D than with H, despite a higher rate of primary defect production for D; (II) the effect of annealing temperature ramp-rate, in which we show that ramp-rate has a significant impact on residual defects, despite which it is so disregarded as to often be omitted from published reports; and (III) comparisons with electron microscopy which suggest that positron annihilation can be insensitive to large voids. In these studies, positron annihilation augments data from techniques including ion channelling, Raman scattering and electron microscopy; the suite of techniques allows elucidation of the interplay between implanted impurities and the vacancies and interstitials created by implantation.     

Positron annihilation studies on the migration of deformation induced vacancies in stainless steel AISI 316 L

Positron lifetime measurements were carried out at room temperature before and after isochronous annealing of cylindrical, machined fatigue specimens and of round slabs of austenitic stainless steel AISI 316 L deformed in compression. Annealing experiments are evaluated in terms of vacancy migration and sinking to grain boundaries and dislocations. The model assumes spherical grains with a homogeneous initial distribution of vacancies. A vacancy migration enthalpy of H^M _V=(0.9±0.15) eV was found. It is concluded that positron trapping at dislocation lines does not significantly contribute to positron lifetime measurements at room temperature and that single vacancies are the dominating positron traps. Positron annihilation depth profiling on cross-sectional areas prepared from machined specimens using a positron microprobe with 10 μm spatial resolution shows that machining of cylindrical specimens creates vacancies up to 5 mm below the surface. Received: 11 August 2000 / Accepted: 13 November 2000 / Published online: 28 February 2001     

Deformation behaviour of body centered cubic iron nanopillars containing coherent twin boundaries

Molecular dynamics simulations were performed to understand the role of twin boundaries on deformation behaviour of body-centred cubic (BCC) iron (Fe) nanopillars. The twin boundaries varying from 1 to 5 providing twin boundary spacing in the range 8.5–2.8 nm were introduced perpendicular to the loading direction. The simulation results indicated that the twin boundaries in BCC Fe play a contrasting role during deformation under tensile and compressive loadings. During tensile deformation, a large reduction in yield stress was observed in twinned nanopillars compared to perfect nanopillar. However, the yield stress exhibited only marginal variation with respect to twin boundary spacing. On the contrary, a decrease in yield stress with increase in twin boundary spacing was obtained during compressive deformation. This contrasting behaviour originates from difference in operating mechanisms during yielding and subsequent plastic deformation. It has been observed that the deformation under tensile loading was dominated mainly by twin growth mechanism. On the other hand, the deformation was dominated by nucleation and slip of full dislocations under compressive loading. The twin boundaries offer a strong repulsive force on full dislocations resulting in the yield stress dependence on twin boundary spacing. The occurrence of twin–twin interaction during tensile deformation and dislocation–twin interaction during compressive deformation has been discussed.     

Interaction between slip dislocations and twins in α-uranium II. Interaction forces

The forces on dislocations propagating through twins are calculated using the anisotropic elasticity. The anisotropic boundary force is calculated assuming that the twin boundary is of the welded type. The stresses necessary for the passage of dislocations through twins are compared with the estimated stresses for a homogeneous thermally activated nucleation of twins.     

CVD金刚石薄膜孪晶形成的原子机理分析

采用X射线衍射技术、电子背散射衍射技术和扫描电镜分别观察了不同甲烷浓度条件下沉积的CVD自支撑金刚石薄膜的宏观织构、晶界分布和表面形貌. 研究了一阶孪晶在金刚石晶体{111}面生长的原子堆垛过程. 结果表明，由于一阶孪晶〈111〉60°的取向差关系以及{111}面的原子堆垛结构，使{111}面上容易借助碳原子的偏转沉积产生一阶孪晶. 低甲烷浓度时，碳原子倾向于在表面能较低的{111}面沉积，为孪晶的形成提供了便利，且高频率孪晶使薄膜织构强度减弱. 甲烷浓度升高使生长激活能较小的{001}面成为主要前沿生长面，因而只有〈001〉晶向平行薄膜法向的晶粒能够不断长大，因此孪晶形核概率明显减小. 另外，在薄膜中发现二阶孪晶，并对二阶孪晶的形成进行了分析. 关键词： 金刚石薄膜 孪晶 原子机理 取向差     

Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum

Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium-vacancy clusters He_nV_m (n, m=0-4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy. The binding energies of an interstitial He atom and an isolated vacancy to a He_nV_m cluster are also obtained from the calculated formation energies of the clusters. We find that the di- and tri-vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters.     

Internal friction in Al bicrystals with ⟨111⟩ tilt and twist grain boundaries

Internal friction measurements were performed on various ?111? tilt and twist grain boundaries in high-purity Al bicrystals. The temperature dependence of the grain boundary internal friction peak was determined, and the activation parameters of grain boundary relaxation were obtained. These parameters were found to change in a wide range depending on boundary geometry. The activation enthalpy of boundary relaxation and the pre-exponential factor of the relaxation time are related according to the compensation effect. The results are discussed in terms of the model of correlated relaxations. Bicrystals with vicinal Σ3 boundaries were observed to behave like single crystals, i.e. an internal friction peak did not appear. This evidences that both coherent and incoherent (60° ?111? tilt) twins possess a high mechanical resistance.     

Microstructure of high-pressure-synthesized diamonds under rapid quenching and electron irradiation

A type of synthetic diamond single crystal about 0.4–0.5 mm in dimension prepared under high pressure–high temperature (HPHT) in the presence of a FeNi molten catalyst was quenched from HPHT and irradiated with 300 keV electrons at room temperature. Transmission electron microscopy was employed to examine the microstructure of the diamond single crystal before and after electron irradiation. It was found that there exists a large amount of cellular interfaces in the quenched diamond sample, which indicates the growth condition of the diamond under HPHT. Hexagonal dislocation loops about several tens of nanometers in dimension were observed in the high-pressure-synthesized diamond single crystal before electron irradiation, which strongly suggests that a number of vacancies were quenched-in due to rapid quenching from high temperature at the end of diamond synthesis, and were aggregated in the synthetic diamond to form vacancy disks on the (111) plane, the collapse of such vacancy disks forming vacancy-type dislocation loops. After electron irradiation, it was found that defect clusters present as interstitial-character dislocation loops were formed in the electron-irradiated region of the diamond. The interstitial dislocation loops grow with increase of the irradiation time. The present study, in comparison to previous work on ion implantation on diamond, indicates that electron irradiation does not induce a phase transformation but produces interstitial dislocation loops due to the migration of interstitial atoms and vacancies. The result of the study directly indicates that interstitials and vacancies in diamond are mobile at room temperature under electron irradiation. Nitrogen, as the most important kind of impurity contained in the HPHT as-grown diamond, probably acts as nucleation of the interstitial loops. Received: 16 November 2001 / Accepted: 12 June 2002 / Published online: 17 December 2002 RID="*" ID="*"Corresponding author. E-mail: yinlw@sdu.edu.cn     

Uniaxial deformation of nanotwinned nanotubes in body-centered cubic tungsten

We perform large-scale molecular dynamics simulations to delve into tensile and compressive loading of nanotubes containing {112} nanoscale twins in body-centered cubic tungsten, as a function of wall thickness, twin boundary spacing, and strain rate. Solid nanopillars without the interior hollow and/or nanotubes without the nanoscale twins are also investigated as references. Our findings demonstrate that both stress-strain response and deformation behavior of nanotwinned nanotubes and nanopillars exhibit a strong tension-compression asymmetry. The yielding of the nanotwinned nanotubes with thick walls is governed by dislocation nucleation from the twin boundary/surface intersections. With a small wall thickness, however, the failure of the nanotwinned nanotubes is dominated by crack formation and buckling under tensile and compressive loading, respectively. In addition, the strain rate effect, which is more pronounced in compressive loading than in tensile loading, increases with a decreasing twin boundary spacing.