A structure created by intersecting ϵ martensite variant plates in a high-manganese steel

Microstructural evidence for a new intersection structure, which has been observed in grains oriented to near ?101? in a polycrystalline Fe–30Mn–4Si–2Al TRIP/TWIP steel, was obtained by combined use of electron backscatter diffraction and transmission electron microscopy, and the responsible intersection mechanisms are discussed from crystallographic and thermodynamic viewpoints. A γ phase with the orientation 90° rotated from the matrix with respect to the intersection axis is produced at the intersection of two dense ? plates, whereas the twinning of the obstacle ? plate occurs when the incident plate is a fine γ/? lamella or a stacking fault bundle. The results are compared with various structures reported previously, and the wide variation of the intersection reactions is interpreted by their dependence on thermodynamic stability of the phases, grain orientation and shear amount.     

γ-TiAl金属间化合物面缺陷能的分子动力学研究

运用分子动力学方法，对γ-TiAl金属间化合物的面缺陷能(层错能和孪晶能)进行了研究. 计算得到γ-TiAl不同滑移系(或孪生系)的整体堆垛层错能曲线，结果表明，γ-TiAl较一般fcc晶体结构的金属可动滑移系(孪生系)的数量减少，在外界条件下呈脆性. 研究孪生系(1/6)〈112〉{111}的弛豫的整体堆垛层错(GSF)能和整体孪晶(GTF)能曲线，对不稳定层错能γ_usf、稳定层错能γ_sf和不稳定孪晶能γ_usf值进行分析，可以预知， γ-TiAl的主要变形机理为孪生系(1/6)〈112〉{111}的孪生和普通滑移系(1/6)〈110〉{111}的滑移，以及超滑移系(1/2)〈011〉{111}的滑移. 关键词： γ-TiAl')" href="#">γ-TiAl 堆垛层错能 孪晶能 分子动力学     

Effects of stacking fault energy on defect formation process in face-centered cubic metals

To elucidate the effect of stacking fault energies (SFEs) on defect formation by the collision cascade process for face-centred cubic metals, we used six sets of interatomic potentials with different SFEs while keeping the other properties almost identical. Molecular dynamic simulations of the collision cascade were carried out using these potentials with primary knock-on atom energies (E_PKA) of 10 and 20 keV at 100 K. Neither the number of residual defects nor the size distributions for both self-interstitial atom (SIA) type and vacancy type clusters were affected by the difference in the SFE. In the case of E_PKA = 20 keV, the ratio of glissile SIA clusters increased as the SFE decreased, which was not expected by a prediction based on the classical dislocation theory. The trend did not change after annealing at 1100 K for 100 ps. For vacancy clusters, few stacking fault tetrahedrons (SFTs) formed before the annealing. However, lower SFEs tended to increase the SFT fraction after the annealing, where large vacancy clusters formed at considerable densities. The findings of this study can be used to characterise the defect formation process in low SFE metals such as austenitic stainless steels.     

The anomalous exhibition of GSF energy at surface of fcc metals

The generalized stacking fault (GSF) energy curves for (1 1 1) surface of fcc metals are calculated by the second nearest-neighbor modified embedded atom method (2NN-MEAM), in order to investigate the deformation mechanism of (1 1 1) surface. Except the energy reduce for all these metals, strange energy curves are found for Au, Pd and Pt, especially for Au. Combining the surface GSF energy data and the experimental results, we find that the deformation mechanism should be explained by not only the values of the stable stacking fault energy γ_sf and unstable stacking fault energy γ_usf, but the whole shape of a metal’s energy curve.     

Investigation of Plastically Deformed TRIP-Composites by Neutron Diffraction and Small-Angle Neutron Scattering Methods

The main parameters of the microstructure of TRIP (TRansformation Induced Plasticity) composites with an austenitic matrix and a ZrO₂ zirconium-dioxide reinforcing phase subjected to plastic deformation of different degrees (compressive uniaxial load) are studied by neutron diffraction and small-angle neutron scattering. A series of composite material samples with different contents of the ZrO₂ ceramic phase (0, 10, 20, 30, and 100 wt %) are prepared by the powder metallurgy method using hot pressing. In the region of plastic deformation at load values above 650 MPa, two phases are observed in the austenitic matrix: cubic α'-martensite and hexagonal ε-martensite. Data on the lattice strains of the observed phases, dislocation density in the austenitic matrix, and characteristic sizes of the martensitic-phase particles are obtained.     

Atomistic simulation of the stacking fault energy and grain shape on strain hardening behaviours of FCC nanocrystalline metals

ABSTRACT

Ultra-fine grained copper with nanotwins is found to be both strong and ductile. It is expected that nanocrystalline metals with lamella grains will have strain hardening behaviour. The main unsolved issues on strain hardening behaviour of nanocrystalline metals include the effect of stacking fault energy, grain shape, temperature, strain rate, second phase particles, alloy elements, etc. Strain hardening makes strong nanocrystalline metals ductile. The stacking fault energy effects on the strain hardening behaviour are studied by molecular dynamics simulation to investigate the uniaxial tensile deformation of the layer-grained and equiaxed models for metallic materials at 300?K. The results show that the strain hardening is observed during the plastic deformation of the layer-grained models, while strain softening is found in the equiaxed models. The strain hardening index values of the layer-grained models decrease with the decrease of stacking fault energy, which is attributed to the distinct stacking fault width and dislocation density. Forest dislocations are observed in the layer-grained models due to the high dislocation density. The formation of sessile dislocations, such as Lomer–Cottrell dislocation locks and stair-rod dislocations, causes the strain hardening behaviour. The dislocation density in layer-grained models is higher than that in the equiaxed models. Grain morphology affects dislocation density by influencing the dislocation motion distance in grain interior.     

Stacking fault energy of cryogenic austenitic steels

Stacking fault energy and stacking fault nucleation energy are defined in terms of the physical nature of stacking faults and stacking fault energy, and the measuring basis for stacking fault energy. Large quantities of experimental results are processed with the aid of a computer and an expression for calculating stacking fault energy has been obtained as γ³⁰⁰_SF(mJ·m^-2)=γ⁰_SF+1.59Ni-1.34Mn+0.06Mn²-1.75Cr+0.01Cr²+15.21Mo-5.59Si-60.69(C+1.2N)^1/2 + 26.27(C+1.2N)(Cr+Mn+Mo)^1/2+0.61[Ni·(Cr+Mn)]^1/2.     

Residual stress field in steel samples during plastic deformation and recovery processes

An X-ray diffraction method was applied to measure residual stresses and stored elastic energy in deformed and annealed polycrystalline ferritic and austenitic steel samples. The orientation distribution of plastic incompatibility second-order stresses created during elastoplastic deformation was determined and presented in Euler space. Using deformation models, these stresses were correlated with different types of intergranular interactions occurring in the studied materials. An important decrease of the first- and the second-order residual stresses was observed during recovery and recrystallisation processes. Diffraction peak widths, related to dislocation density, were studied and correlated with stress variation during annealing process. Differences in stress relaxation between ferritic and austenitic samples were explained by different values of the stacking fault energy, which influences dislocation climb and cross-slip.     

Dislocation formation and twinning from the crack tip in Ni3Al: molecular dynamics simulations

The mechanism of low-temperature deformation in a fracture process of L12 Ni3Al is studied by molecular dynamic simulations.Owing to the unstable stacking energy,the [01ˉ1] superdislocation is dissociated into partial dislocations separated by a stacking fault.The simulation results show that when the crack speed is larger than a critical speed,the Shockley partial dislocations will break forth from both the crack tip and the vicinity of the crack tip;subsequently the super intrinsic stacking faults are formed in adjacent {111} planes,meanwhile the super extrinsic stacking faults and twinning also occur.Our simulation results suggest that at low temperatures the ductile fracture in L12 Ni3Al is accompanied by twinning,which is produced by super-intrinsic stacking faults formed in adjacent {111} planes.     

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.     

First-principles density functional theory study of generalized stacking faults in TiN and MgO

In this paper, the generalized stacking fault (GSF) energies in different slip planes of TiN and MgO are calculated using highly reliable first-principles density functional theory (DFT) calculations. During DFT calculations, the issue of different ways to calculate the GSF energetics in ceramic materials containing more than one element was addressed and applied. For 〈1?1?0〉/{1?1?1} slip, a splitting of saddle point in TiN was observed. For 〈1?1?2〉/{1?1?1} slip, a stable stacking fault at a₀/3〈1?1?2〉 displacement was formed in TiN. For synchroshear mechanism where the slip was accompanied by a cooperative motion of the interfacial nitrogen atoms within the slip plane, a second stable stacking fault was formed at a₀/6〈1?1?2〉 displacement. The energy barrier for the shuffling of nitrogen atoms from one state to another is calculated to be 0.70 eV per atom. In contrast, such features are absent in MgO. These differences highlight the influence of complex bonding nature (mixed covalent, ionic, and metallic bondings) of TiN, which is substantially different than that in MgO (simple ionic bonding) on GSF shapes.     

Investigation of V-shaped extended defects in a 4H–SiC epitaxial film

Abstract

We investigated two types of V-shaped extended defects on the basal plane in epitaxial 4H-SiC by synchrotron X-ray topography, photoluminescence imaging/spectroscopy and transmission electron microscopy (TEM). One is the (2, 5) stacking fault (in Zhdanov notation) bounded by two partial dislocations with the Burgers vector b ± 1/4[0?0?0?1]; the other is the (2, 3, 3, 5) stacking fault bounded by partial dislocations with b = ±1/4[0?0?0?1]. The core of the partial dislocations associated with the (2, 3, 3, 5) fault has an out-of-plane component (Frank component) and three in-plane components (Shockley components); the three Shockley components are cancelled out in total. The electronic structures of the (2, 5) and (2, 3, 3, 5) stacking faults were further examined by photoluminescence spectroscopy and first-principles calculations. It is suggested that the (2, 5) and (2, 3, 3, 5) stacking faults both have an interband state at a similar energy level, although they differ structurally.     

Generalized stacking fault energy surfaces in the molecular crystal αRDX

The generalized stacking fault (GSF) energy surfaces in the organic energetic molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), were studied through atomistic simulations. Using a fully flexible molecular potential in highly damped molecular dynamics simulations, we determined quenched 0?K GSF energy surfaces and structures for a set of planes in the α-polymorph RDX crystal and subsequently compare predictions of slip or cleavage with available experimental observations. To account for the steric contributions and elastic shearing due to the presence of flexible molecules, a modified calculation procedure for the GSF energy surface is proposed that enables the distinction of elastic shear energy from the energy associated with the interfacial displacement discontinuity at the slip plane. Comparisons of the unstable stacking fault energy with the surface energy are used to differentiate cleavage planes from likely slip planes, and the calculations are found to be largely in agreement with available experimental data.     

Effects of twin and stacking faults on the deformation behaviors of Al nanowires under tension loading

The effects of twin spacing and temperature on the deformation behavior of nanotwinned Al under tensile loading are investigated using a molecular dynamic(MD) simulation method.The result shows that the yield strength of nanotwinned Al decreases with the increase of twin spacing,which is related to the repulsive force between twin boundary and the dislocation.The result also shows that there is no strain-hardening at the yield point.On the contrary,the stress is raised by strain hardening in the plastic stage.In addition,we also investigate the effects of stacking fault thickness and temperature on the yield strength of the Al nanowire.The simulation results indicate that the stacking fault may strengthen the Al nanowire when the thickness of the stacking fault is below a critical value.     

Geometric dynamic recrystallization of austenitic stainless steel through linear plane-strain machining

ABSTRACT

Type 316L austenitic stainless steel was severely plastically deformed at room temperature using linear plane-strain machining in a single pass that imparted shear strains up to 2.2 at strain rates up to 2?×?10³ s^?1. The resulting microstructures exhibited significant grain size refinement and improved mechanical strength where geometric dynamic recrystallization was identified as the primary microstructural recrystallization mechanism active at high strain rates. This mechanism is rarely observed in low to medium stacking fault energy materials. The critical stress required for twin initiation is raised by the combined effects of refined grain size and the increase in stacking fault energy due to the adiabatic heating of the chip, thus permitting geometric dynamic recrystallization. The suppression of martensite formation was observed and is correlated to the significant adiabatic heating and mechanical stabilisation of the austenitic stainless steel. A gradient of the amount of strain induced martensite formed from the surface towards the interior of the chip. As the strain rate is increased from 4?×?10² s^?1–2?×?10³ s^?1, a grain morphology change was observed from a population of grains with a high fraction of irregular shaped grains to one dominated by elongated grain shapes with a microstructure characterised by an enhanced density of intragranular sub-cell structure, serrated grain boundaries, and no observable twins. As strain rates were increased, the combination of reduction in strain induced martensite and non-uniform intragranular strain led to grain softening where a Hall-Petch relationship was observed with a negative strengthening coefficient of ?0.08?MPa m^1/2.     

Formation mechanism of nanostructures in austenitic stainless steel during equal channel angular pressing

An ultra-low carbon austenitic stainless steel was successfully pressed from one to eight passes by equal channel angular pressing (ECAP) at room temperature. By using X-ray diffraction, optical microscopy and transmission electron microscopy, the microstructural evolution during ECAP was investigated to reveal the formation mechanism of strain-induced nanostructures. The refinement mechanism involved the formation of shear bands and deformation twins, followed by the fragmentation of twin lamellae, as well as successive martensite transformation from parent austenitic grains with sizes ranging from microns to nanometres through the processes γ(fcc)?→?ε(hcp)?→?α′(bcc). After pressing for eight passes, two types of nanocrystalline grains were achieved: (a) nanocrystalline austenite with a mean grain size of ～31?nm and (b) strain-induced nanocrystalline α′-martensite with a size of ～74?nm. The formation mechanisms are discussed in terms of microstructural subdivision via deformation twinning and martensite transformation.     

TEM investigation of the formation mechanism of deformation twins in Fe–Mn–Si–Al TWIP steels

The microstructure of a Fe–Mn–Si–Al twinning-induced plasticity (TWIP) steel exhibiting remarkable work hardening rate under uniaxial tensile deformation was investigated using transmission electron microscopy to uncover the mechanism(s) controlling the nucleation and growth of the mechanically induced twins. The results show that the stair-rod cross-slip deviation mechanism is necessary for the formation of the twins, while large extrinsic stacking faults homogenously distributed within the grains could act as preferential sources for the activation of the deviation process. The influence of such features on the thickness and strength of the twins and the resulting mechanical behaviour is discussed and compared to similar works recently performed on Fe–Mn–C TWIP steels.     

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.