Hydrogen diffusion in the elastic fields of dislocations in iron

The effect of dislocation stress fields on the sink efficiency thereof is studied for hydrogen interstitial atoms at temperatures of 293 and 600 K and at a dislocation density of 3 × 10¹⁴ m^–2 in bcc iron crystal. Rectilinear full screw and edge dislocations in basic slip systems 〈111〉{110}, 〈111〉{112}, 〈100〉{100}, and 〈100〉{110} are considered. Diffusion of defects is simulated by means of the object kinetic Monte Carlo method. The energy of interaction between defects and dislocations is calculated using the anisotropic theory of elasticity. The elastic fields of dislocations result in a less than 25% change of the sink efficiency as compared to the noninteracting linear sink efficiency at a room temperature. The elastic fields of edge dislocations increase the dislocation sink efficiency, whereas the elastic fields of screw dislocations either decrease this parameter (in the case of dislocations with the Burgers vector being 1/2〈111〉) or do not affect it (in the case of dislocations with the Burgers vector being 〈100〉). At temperatures above 600 K, the dislocations affect the behavior of hydrogen in bcc iron mainly owing to a high binding energy between the hydrogen atom and dislocation cores.     

Anisotropic interaction between self-interstitial atoms and 1/2<111> dislocation loops in tungsten

We investigate the interaction between 111 self-interstitial atoms(SIAs) and 1/2111 self-interstitial dislocation loops in tungsten(W) via atomistic simulations. We explore the variation of the anisotropic distribution of binding energies with the shapes and sizes of the 1/2[111] loop and the nonequivalent configurations of 111 SIAs. For an arbitrarily shaped loop, SIA can be more easily trapped in the concave region of the loop than the convex region, which forms a loop whose curvature is closer to that of a circular loop. The direction of SIAs can largely affect the interaction behaviors with the loop. The capture distance of an SIA by the edge of a circular-shaped 1/2[111] loop is clearly elongated along the direction of the SIA; however, it weakly depends on the size of the loop. Then, we analyze the slanted ring-like capture volume of 111 SIAs formed by the circular loop based on their generated anisotropic stress fields. Furthermore, the binding energies obtained from the elastic theory and atomistic simulations are compared. The results provide a reasonable interpretation of the growth mechanism of the loop and the anisotropic interaction that induces irregular-shaped capture volume, affording an insight into the numerical and Object Kinetic Monte Carlo simulations to evaluate the long-term and large-scale microstructural evolution and mechanical properties of W.     

Microstructure evolution of T91 steel after heavy ion irradiation at 550 ℃

Fe-Cr ferritic/martensitic (F/M) steels have been proposed as one of the candidate materials for the Generation IV nuclear technologies. In this study, a widely-used ferritic/martensitic steel, T91 steel, was irradiated by 196-MeV Kr⁺ ions at 550 ℃. To reveal the irradiation mechanism, the microstructure evolution of irradiated T91 steel was studied in details by transmission electron microscope (TEM). With increasing dose, the defects gradually changed from black dots to dislocation loops, and further to form dislocation walls near grain boundaries due to the production of a large number of dislocations. When many dislocation loops of primary a₀/2<111> type with high migration interacted with other defects or carbon atoms, it led to the production of dislocation segments and other dislocation loops of a₀<100> type. Lots of defects accumulated near grain boundaries in the irradiated area, especially in the high-dose area. The grain boundaries of martensite laths acted as important sinks of irradiation defects in T91. Elevated temperature facilitated the migration of defects, leading to the accumulation of defects near the grain boundaries of martensite laths.     

Theoretical analysis of the anisotropy of the magnetization of the Ho^3＋ ion in holmium iron garnet single crystals

The spontaneous magnetization of the Ho^3＋ ion in holmium iron garnet （HoIG） single crystals in the temperature range of 4.2-294K along the directions [111], [110], and [100] are calculated, taking into account the effects of six magnetically inequivalent sites occupied by the Ho^3＋ ions based on the quantum theory. The calculated results show that the magnetization of the Ho^3＋ ion in HoIG is obviously anisotropic. The theoretical results ave in agreement with those of experiments. A primary interpretation of the anisotropy of magnetization of the Ho^3＋ ion in HoIG is put forward.     

铁冲击相变的晶向效应

采用基于火炮加载的三样品精细波剖面对比测量,研究了晶向效应对铁弹-塑性转变及体心立方结构(bcc,α相)至六角密排结构(hcp,ε相)相变特性的影响.观测到单晶铁异常的弹-塑性转变行为,这与基于位错密度描述的黏塑性本构模型计算结果相符,对应的Hugoniot弹性极限δ_(HEL)均大于6 GPa,且具有晶向相关性,即δ(111)/(HEL)δ(110)/(HEL)δ(100)/(HEL);系统获取了相变起始压力P_(PT)晶向相关性的实验数据,[100],[110]和[111]晶向的PPT实测值分别为13.89±0.57 GPa,14.53±0.53 GPa,16.05±0.67 GPa,其变化规律与非平衡分子动力学计算结果相符.上述结果揭示出冲击压缩下单晶铁存在塑性与相变微观机理的强耦合,为完善用于冲击实验描述的相场动力学模型提供了重要的实验支撑.     

Changes in the Burgers vector of perfect dislocation loops without contact with the external dislocations

We report the observations of a new type of changing process in the Burgers vector of dislocations by in situ transmission electron microscopy. Small interstitial-type perfect dislocation loops in bcc iron with diameters less than approximately 50 nm are transformed from a 1/2<111> loop to another 1/2<111> one or an energetically unfavorable <100> one; furthermore, a <100> loop is transformed to a 1/2<111> one. These transformations occurred on high-energy electron irradiation or simple heating without contact with external dislocations. The origin of these phenomena is discussed.     

Initial stages of misfit stress relaxation through the formation of prismatic dislocation loops in GaN–Ga<Subscript>2</Subscript>O<Subscript>3</Subscript> composite nanostructures

The initial stages of misfit stress relaxation through the formation of rectangular prismatic dislocation loops in model composite nanostructures have been considered. The nanostructures are either spherical or cylindrical GaN shells grown on solid or hollow β-Ga²O₃ cores or planar thin GaN films on β-Ga²O₃ substrates. Three characteristic configurations of prismatic dislocation loops, namely, square loops, loops elongated along the GaN/Ga²O₃ interface, and loops elongated along the normal to the GaN/Ga²O₃ interface, have been analyzed. The generation of prismatic dislocation loops from the interface into the bulk of the GaN shell (film), from the free surface into the GaN shell (film), and from the interface into the β-Ga²O₃ core (substrate) has been investigated. It has been shown that, for the minimum known estimate of the lattice misfit (2.6%) in some of the considered nanostructures, no any prismatic dislocation loops can be generated. If the generation of prismatic dislocation loops is possible, then in all the considered nanostructures, the energetically more favorable case corresponds to prismatic dislocation loops elongated along the GaN/Ga²O₃ interfaces, and the more preferred generation of prismatic dislocation loops occurs from the GaN free surface. The GaN/Ga²O₃ nanostructures that are the most and least resistant to the formation of prismatic dislocation loops have been determined. It has been found that, among the considered nanostructures, the planar two-layer GaN/Ga²O₃ plate is the most resistant to the generation of prismatic dislocation loops, which is explained by the action of an alternative mechanism for the relaxation of misfit stresses due to the bending of the plate. The least resistant nanostructure is the planar three-layer GaN/Ga²O₃/GaN plate, in which GaN films have an identical thickness and which itself as a whole does not undergo bending. The critical thicknesses of the GaN shells (films), which must be exceeded to ensure the growth of these shells (films) so as to avoid the formation of prismatic dislocation loops, have been calculated for all the studied nanostructures and three known estimates of the lattice misfits (2.6, 4.7, and 10.1%).     

国产纯铁的轧制与再结晶织构

用极固与金相研究工业纯铁的轧制与再结晶织构和组织。热轧后的试样经过两种冷轧方法：(1)压下率为98.8%,与(2)压下率为64.5%,中间700℃熟炼;二次冷轧和压下率63.5%。试样在氢气中分别于(a)650°和(b)1000℃熟炼。第一类材料的轧制织构经测定为(100)[011]+(112)[110]+(111)[112].试样在a与γ区域熟炼后的主要取向为(100)[011]和(111)[112]。第二类材料的轧制织构与第一类相似,惟偏离角度较大。表面与内部织构不同。第二类材料熟炼后的再结晶织构基本上相似,金相组织显出第二次再结晶现象。     

Elastic interaction between a dilatation centre and split dislocations in b.c.c. metals

The elastic interaction energy between a dilatation centre and 1/2[111] dislocation split on {110} planes in b.c.c. metals is calculated for sessile and planar splittings of screw dislocation and for planar splitting of edge dislocation; the splitting is considered as a model of the dislocation core. It is concluded that the interstitial impurity atom has three or four possible minimum energy positions in the dislocation core. A hypothesis on the impurity jumps in the dislocation core is proposed.On leave from theInstitute of Physics, Hanoi, VDR.     

Dislocation structure and dynamics govern pop-in modes of nanoindentation on single-crystal metals

ABSTRACT

There are two types of pop-in mode that have been widely observed in nanoindentation experiments: the single pop-in, and the successive pop-in modes. Here we employ the molecular dynamics (MD) modelling to simulate nanoindentation for three face-centred cubic (FCC) metals, including Al, Cu and Ni, and two body-centred cubic (BCC) metals, such as Fe and Ta. We aim to examine the deformation mechanisms underlying these pop-in modes. Our simulation results indicate that the dislocation structures formed in single crystals during nanoindentation are mainly composed of half prismatic dislocation loops. These half prismatic dislocation loops in FCC metals are primarily constituted of extended dislocations. Lomer–Cottrell locks that result from the interactions between these extended dislocations can resist the slipping of half dislocation loops. These locks can build up the elastic energy that is needed to activate the nucleation of new half dislocation loops. A repetition of this sequence results in successive pop-in events in Al and other FCC metals. Conversely, the half prismatic dislocation loops that form in BCC metals after first pop-in are prone to slip into the bulk, which sustains plastic indentation process after first pop-in and prevents subsequent pop-ins. We thus conclude that pop-in modes are correlated with lattice structures during nanoindentation, regardless of their crystal orientations.     

Temperature dependence of the magnetoresistance of single crystal aluminium

The magnetoresistance of single crystal aluminium was measured with the magnetic field in the three main crystallographic directions [100], [110] and [111], in the temperature range 4.2–20 K and in magnetic fields up to 7 T. The exponent of a Tⁿ-law is shown to be decreasing with increasing fields.     

Ge中束缚施主电子的自旋共振及其各向异性线宽

本文利用Ge中浅施主杂质的有效质量波函数,计算了束缚电子的等效自旋哈密顿量,得到在没有外压力及内应力情况下,仅当Ge的导带极值偏离(2π)/α[111]点时,共振频率才是各向导性的。指出通过电子-核双共振实验可能较确切的判断Ge中导带极值的位置。利用畸变势理论及微扰论,计算了在一般缓变的非均匀内应力作用下,共振频率及自旋共振线宽随磁场方向的各向异性变化。最后具体计算了在以拉伸法生长的晶体中和在弯曲的范性形变下,在最主要的位错类型([211]方向刃型及[110]方向螺型位错)应力场作用下自旋共振线宽的非均匀加宽,指出对于不同类型及不同取向的位错有不同的各向异性线宽。与Wilson的实验结果比较,我们得到当位错密度小于10⁴εcm^-2时,位错应力不是形成线宽的主要原因,当磁场在不同的(110)平面内旋转时,线宽将有相似的各向异性。当位错密度大于10⁵εcm^-2时,位错应力对线宽的贡献是主要的。这很容易由实验判断。     

Experimental determination of third-order elastic constants of diamond

To determine the nonlinear elastic response of diamond, single crystals were shock compressed along the [100], [110], and [111] orientations to 120 GPa peak elastic stresses. Particle velocity histories and elastic wave velocities were measured by using laser interferometry. The measured elastic wave profiles were used, in combination with published acoustic measurements, to determine the complete set of third-order elastic constants. These constants represent the first experimental determination, and several differ significantly from those calculated by using theoretical models.     

Normal modes of vibrations in CuBr

Phonon dispersion curves of CuBr have been measured at room temperature in the [001], [110] and [111] directions using inelastic neutron scattering. The results are interpreted in terms of a rigid ion model. Estimations are given for elastic constants.     

Tunneling of screw dislocations in α-Fe

A model of tunneling of 1/2 [111] screw dislocations in b.c.c. metals from sessile to glissile core configurations described by dislocation splittings is proposed and numerical estimates for α-Fe are derived. The critical shear stress of the order of 50 kp/mm² should be temperature independent up to 8 K.     

Atomistic multiscale simulations on the anisotropic tensile behaviour of copper-alloyed alpha-iron at different states of thermal ageing

The mechanical behaviour of steels is strongly related to their underlying atomistic structures which evolve during thermal treatment. Cu-alloyed α-Fe undergoes a change in material behaviour during the ageing process, especially at temperatures of above 300°C, where precipitates form on a large time-scale within the α-Fe matrix, yielding first a precipitation strengthening of the material. As the precipitates grow further in time, the material strength decreases again. This complex process is modelled with a multiscale approach, combining Kinetic Monte Carlo (KMC) with Molecular Dynamics (MD) simulations in a sequential way and exploiting the advantages of both methods while simultaneously circumventing their particular disadvantages. The formation of precipitates is modelled on a single-crystal lattice with a diffusion based KMC approach. Transferring selected precipitation states at different ageing times to MD simulations allows the performance of nano tensile tests and the analysis of failure initiation. The anisotropic tensile behaviour is investigated in the [100], [110] and [111] directions, showing monotonically decreasing tensile strengths and deformation strains. Hence precipitation strengthening is mainly due to dislocation–precipitate interactions which are non-existent at small tensile loadings in this scenario. At the point of ductile failure, dislocations are generated at the interfaces between precipitates and the Fe matrix. Straining in the [100] direction, they lie on {110} and {112} glide planes, as expected. With the method presented here, the changes of the anisotropic tensile moduli are related to different states of thermal ageing, i.e., to nucleation, growth and Ostwald ripening of Cu precipitates.     

Zeeman studies of the 0.839eV emission in SI GaAs:Cr

The multi-structured zero phonon transitions of the 0.839eV emission observed in SI GaAs:Cr have been investigated by Zeeman measurements. Magnetic splittings for the directions [111], [110] and [100] as well as angular dependence studies in the (110) plane show that the centre has a symmetry axis along [111] with a small orthorhombic distortion. The emissions cannot be due to the isolated [100] Jahn-Teller distorted Cr²⁺ ions observed in magnetic resonance but to [111] centres such as the (Cr²⁺-donor) pairs as suggested by White.     

冷轧铜板再结晶織构的形成

电解纯铜经88.7％冷轧后,所形成的轧制织构除稳定的(110)[112]舆(112)[111]外,还存在着一种(3,6,11)[533]织构。在较低温度下退火时,再结晶织构主要为(100)[001]、(358)[352]和舆(100)[001]成孪生取向的(122)[212]织构。随着退火温度的增加,(358)[352]织构逐渐减弱,立方织构(100)[001]则逐渐加强;当退火温度达到900℃时,开成了集中的(100)[001]织构。冷轧铜板在退火的过程中,具有(100)[001]再结晶晶粒首先形成,然后普遍地发生同位再结晶。其中具有(100)[001]取向的晶粒,继续发生选择性的生长,最后形成了集中的立方织构。本支中对轧制织构舆其再结晶织构取向间的关系也进行了分析,再结晶织构一般可认为是原有织构沿某一个[111]轴旋转45°,22°或38°的结果。同时,根据上述几何关系所绘出的理想极图舆实际测定的结果也是符合的。试验结果指出,不同加热速度和不同加热程序对形成最终的再结晶织构,不发生显著的影响,而退火温度对再结晶织构的形成起着主要的作用。     

Theory of surface atom mean square displacements in chromium

The temperature dependence of the mean square displacements for atoms on the (100) and (110) surfaces of chromium has been studied theoretically using the harmonic approximation. Calculations were carried out for crystals with periodic boundary conditions in two directions and free boundary conditions in the third direction using a Born-van Karman model with central interactions up to third nearest neighbors and non-central angular stiffness interaction between nearest and next nearest neighbors. The values of the force constants were chosen to give good fits to the elastic constants and to the bulk phonon dispersion curves in the three major directions [100], [110] and [111]. The ratio of the mean-square displacements at a surface to that in the bulk was calculated as a function of temperature for both the (100) and (110) surfaces. The theoretical, results are compared with the available experimental data from low-energy electron diffraction.     

Dynamic interaction of edge dislocations with point defects and prismatic dislocation loops at high-strain-rate deformation of crystals

The motion of an ensemble of edge dislocations at high-strain-rate deformation of a crystal with a high concentration of prismatic dislocation loops and point defects has been analyzed. It has been shown that, under certain conditions, the drag of an edge dislocation by prismatic dislocation loops has the character of dry friction, and the magnitude of the drag force of the dislocation is determined by the relationship between the concentration of prismatic dislocation loops and the density of mobile dislocations. An increase in the density of mobile dislocations leads to an enhancement of their collective interaction, thus facilitating the overcoming of prismatic dislocation loops by edge dislocations. The total drag force of an edge dislocation is a nonmonotonic function of the concentration of point defects, which, under certain conditions, has a minimum.