Deformation mechanisms in nanotwinned γ-TiAl by molecular dynamics simulation

ABSTRACT

In this work, the plastic deformation mechanisms and fracture toughness of nanotwinned γ-TiAl with different twin boundary (TB) spacing are investigated by using molecular dynamics simulation. The simulation results reveal that there are pronounced shifts in the mechanical behaviour of nanotwinned γ-TiAl when the TB spacing is 3.50, 4.20 and 4.90?nm. In addition, the variation of the dislocation density with strain at these three TB spacing illustrates that a smaller TB spacing induces a higher dislocation density. Different TB spacing has an influence on the dislocation behaviour. The dislocation pile-up, dislocation–dislocation, dislocation–twin and twin–twin reactions, hierarchical twins including their generation and density, step formation, dislocation emission from steps and TB migration are the main plastic deformation mechanisms. The results also show that TB migration, twinning formation and interaction of crack and TB dominate the deformation mechanism of nanotwinned γ-TiAl with crack. The generation of hierarchical twins, lower distance between crack surface plane and twin plane, dislocation–twin, twin–twin interaction and crack deflection increase the fracture toughness of nanotwinned γ-TiAl.     

Twin boundary spacing-dependent deformation behaviours of twinned silver nanowires

Twin boundary spacing (TBS) plays a significant role in the yield behaviour of twinned nanowires (NWs). However, few studies have shown an overall view of the effects on the mechanical response of twinned silver NWs under tensile loading. In this article, the mechanical properties of 〈111〉-oriented NWs with different TBSs are studied using molecular dynamics simulations. In elastic region, it is found that the addition of twin boundaries (TBs) to crystalline NWs can not only cause strengthening but also softening effect, which depending on the S_T/S_F (the ratio of the total area of TBs to the area of lateral free surfaces). Furthermore, our simulation results show that the evolution of reduced number of different types of atoms in twinned Ag NWs has a strong dependence on TBS. For twinned NWs with larger TBSs, the dislocation–TB interaction dominates the plastic deformation process. While for twinned NWs with smaller TBSs, shear banding is activated as the incipient plastic deformation, leading to the atoms clustering into disorder near the surfaces. The study will be helpful to the further understanding of TB-related mechanical properties of nanomaterials.     

Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal

In this paper, the creep behavior of nanocrystalline Ni having bimodal grain structure is investigated using molecular dynamics simulation. Analysis of structural evolution during the creep process has also been performed. It is observed that an increase in size of coarse grain causes improvement in creep properties of bimodal nanocrystalline Ni. Influence of bimodality (i.e., size difference between coarse and fine grains) on creep properties are found to be reduced with increasing creep temperature. The dislocation density is observed to decrease exponentially with progress of creep deformation. Grain boundary diffusion controlled creep mechanism is found to be dominant at the primary creep region and the initial part of the secondary creep region. After that shear diffusion transformation mechanism is found to be significantly responsible for deformation as bimodal nanocrystalline Ni transforms to amorphous structure with further progress of the creep process. The presence of <0, 2, 8, 5>, <0, 2, 8, 2 >, and <0, 1, 10, 2 > distorted icosahedra has a significant influence on creep rate in the tertiary creep regime according to Voronoi cluster analysis.     

Effects of crystal orientation and aspect ratio on plastic response of aluminium nanowires under torsion

The plastic response of perfect face-centred cubic single-crystal aluminium (Al) nanowires (NWs) under torsion is studied using molecular dynamics simulations. The Al–Al interaction is described by the many-body tight-binding potential. The effects of the crystal orientation and aspect ratio of the NWs on their deformation are evaluated in terms of atomic trajectories, potential energy, a centrosymmetry parameter and the torque required for deformation. Simulation results clearly show that for NWs, regardless of crystal orientation, dislocations nucleate and propagate on the (1 1 1) close-packed plane. In a NW under torsion, dislocations begin at the surface, extend to the interior along the (1 1 1) close-packed plane and finally diffuse to the middle part. A 〈1 1 0〉-oriented NW has the lowest required torque for deformation due to the occurrence of homogeneous deformation. The mechanism of the plastic response of an Al NW depends on its crystal orientation. For a long NW, geometry instability occurs before material instability (buckling).     

Structural evolution and dislocation behaviour study during nanoindentation of Mo20W20Co20Ta20Zr20 high entropy alloy coated Ni single crystal using molecular dynamic simulation

In this present study, deformation behaviour of Mo₂₀W₂₀Co₂₀Ta₂₀Zr₂₀ high entropy alloy (HEA) coated single crystal (SC) nickel (Ni) subjected to nanoindentation test have been investigated to study the mechanical properties and underlying mechanism during nanoindentation test using molecular dynamics (MD) simulation with embedded atom method (EAM) potential. Centro-Symmetry Parameter (CSP) Analysis and Radial Distribution Function (RDF) plots are obtained to get insight of structural evolution during nanoindentation and thereby determine the underlying physics of deformation. During nanoindention test Stacking faults (SFs) formation, dislocation generation, dislocation loops, Lomer–Cottrell (LC) lock and Hirth lock formation due to dislocation-dislocation interaction are observed. At higher indentation depth, formation of dislocation loops is augmented, which indicates nanoindentation deformation is found to be Stacking Fault dominated deformation. The accumulation and relaxation of shear stress near indenter tip at the time of deformation process under nanoindentation test causes the variation of dislocation density, strain hardening, and plastic deformation, which is influenced by the formation of dislocation barriers (LC and Hirth locks) and dislocation loops (shear and prismatic loops).     

Atomistic simulation of dislocation interactions in a model crystal subjected to shear

The interaction of edge dislocations in a two-dimensional (2D) model crystal subjected to “simple shear” is studied using molecular statics simulations. An initial point defect is introduced in the model to trigger the dislocation activities in a controlled manner. We consider dislocations gliding towards one another on parallel slip planes separated by various distances. The overall load-displacement response of the crystal is obtained from the simulations, which can be correlated with the nano-scale atomistic mechanisms. Although the crystal is inherently anisotropic, the incipient dislocation plasticity is such that slip is parallel to the primary shear direction as clearly demonstrated in this work. It is also illustrated that dislocation annihilation, as well as dislocation encounter which leaves behind a point defect, can be unambiguously modeled. Throughout the deformation history, more dislocations capable of gliding in the crystal tend to generate a weaker mechanical response and more pronounced plasticity. The present study also offers mechanistic insight into experimentally observed small-scale crystal plasticity.     

Molecular dynamics simulation of tensile strain-altered hydrogen behaviour and its effects on local plasticity

Using molecular dynamics simulation, local plasticity of bcc Fe (0 0 1) is studied at different density of Fe–H cluster. H-induced softening and hardening of Fe substrate are observed along with the tensile elongation at low and high density, respectively. The two contradictory phenomena are ascribed to H behaviours-related plastic deformation. At high H partial pressure, initial H aggregation would lead to the formation of many H-enriched clusters similar to hydride. Tensile strain-induced dislocations (TSID) prefer to be generated and grow at the weakening interface of clusters and iron substrate. At low H partial pressure, TSIDs are uniformly distributed in the whole substrate. Owing to the affinity between H and dislocations, the diffusion of H appears to be distinct under different spatial distribution of TSIDs. H aggregation and dispersion can be enhanced and produce nonuniform and uniform plastic deformation during the continuous tensile process at high and low Fe–H cluster density, respectively. The former can stimulate local failures and accelerate the degradation of mechanical property. The results are helpful for better understanding of Fe–H cluster-related hardening and softening considering external strain-altered H behaviours except for the mechanism of H-dislocation interaction.     

Obtaining Large Columnar CdTe Grains and Long Lifetime on Nanocrystalline CdSe,MgZnO, or CdS Layers

CdTe solar cells have reached efficiencies comparable to multicrystalline silicon and produce electricity at costs competitive with traditional energy sources. Recent efficiency gains have come partly from shifting from the traditional CdS window layer to new materials such as CdSe and MgZnO, yet substantial headroom still exists to improve performance. Thin film technologies including Cu(In,Ga)Se₂, perovskites, Cu₂ZnSn(S,Se)₄, and CdTe inherently have many grain boundaries that can form recombination centers and impede carrier transport; however, grain boundary engineering has been difficult and not practical. In this work, it is demonstrated that wide columnar grains reaching through the entire CdTe layer can be achieved by aggressive postdeposition CdTe recrystallization. This reduces the grain structure constraints imposed by nucleation on nanocrystalline window layers and enables diverse window layers to be selected for other properties critical for electro‐optical applications. Computational simulations indicate that increasing grain size from 1 to 7 µm can be equivalent to decreasing grain‐boundary recombination velocity by three orders of magnitude. Here, large high‐quality grains enable CdTe lifetimes exceeding 50 ns.     

Restriction of grain growth of nano-crystalline Ni-Zr alloy by Zr atoms segregated at grain boundary under high temperature intermittent stressing

ABSTRACT

Molecular dynamics (MD) analysis of high-temperature deformation behaviour of nano crystalline (NC) Ni and Ni-Zr alloy (3 at% and 6 at % Zr segregated along the grain boundaries (GBs)) having grain size ～6?nm subjected to intermittent stressing has been carried out employing Embedded atom potential. The creep deformation is intensified during the interrupted creep (IC) test as Zr content increases in NC Ni along the GBs and Zr segregation is also found to restrict the grain growth. The creep rate for IC tests is also increased in case of Ni-Zr alloy as compared to NC Ni and the same also found to be increased with decreasing time interval between the stress interruptions. NC Ni transforms to tri-crystal Ni when subjected to interrupted stressing whereas NC Ni-Zr retains its NC structure throughout the deformation process. It is observed that the GB of the tri-crystal comprises of 2-D HCP structure and dislocation network in case of NC Ni. Addition of Zr along the GBs impedes both dislocation glide and GB movement.     

Atomistic modelling of interface structure and deformation mechanisms in the Al/GaN multilayer under compression

The properties of ohmic contact and thermal boundary conductance between Al and GaN have been studied extensively, but the interface structures and deformation mechanisms in the Al/GaN multilayer can be rarely found in literatures. By molecular dynamics (MD) simulations, we systematically studied the interface structures and structural deformations in the Al/GaN multilayer. Two kinds of interface structures are identified according to the different terminal surfaces of GaN; glide-set terminal interface and shuffle-set terminal interface. Further analysis shows that interface has the maximum stress and misfit lines have the maximum stress values, which serve as the dislocation sources in the Al layer due to the larger stress in the interface. The mechanical responses of the Al/GaN multilayer exhibit a minor stage and some distinctive drops in the stress–strain curve. The first stage is associated with the dislocation nucleation from the interface. Upon further compression, more slip systems appear in the Al layer and dislocation nucleation in GaN could induce drops in curves. Meanwhile, the multiplications of dislocations cause strain hardening behaviours.     

Structural and Chemical Characterization of Placer Gold Grains: Implications for Bacterial Contributions to Grain Formation

Gold grains collected from the Rio Saldaña River, Colombia were hundreds of micrometers in size and discoid-ellipse in shape. Fourteen of 63 grains contained an iron oxyhydroxide coating that occurred as ca. 50 to 100 nm thick lamina while thicker coatings were comprised of colloids 200 nm to 4 μm in diameter. Bacterial-size casts were observed throughout the thicker iron oxyhydroxide coating and intuitively represent relic impressions of bacterial cells. The surface textures of gold grains were generally smooth with surficial depressions or crevices containing detrital material colonized by bacteria. Focus Ion Beam (FIB) milled cross-sections demonstrated that the detrital material contained nanophase gold particles. Biofilm attached to this detrital material contained ca. 2 to 3 nm colloidal gold attached to exopolymeric substances. Cross sections of grains revealed solid cores with vesicular voids near the grain edge including a bacterial-size cast interpreted to be a permineralized bacterial cell. Synchrotron-based elemental mapping indicated that grains contained heterogenously distributed Ag and Cu. While strong Ag and Cu signals (relative to Au) were detected in the core, a stronger Au signal occurred at the edge of grains demonstrating enriched rims of secondary gold. The preservation of bacterial casts and biofilms associated with secondary gold structures at the surface of grains suggest that bacteria may contribute to gold enrichment and growth in this placer environment. Bacteria, occurring on the surface of 13 of 25 gold grains, were enriched by “inoculating” individual grains into separate test tubes containing R2B growth medium. Enriched growth of bacteria on gold grain surfaces demonstrated preferential attachment onto detrital material within creviced regions. The dominant bacteria from these enrichments were transferred to solid R2A medium to obtain pure isolates. The isolates were identified as one of four bacterial species: Nitrobacter sp. 263, Shewanella sp. YM-8, Sediminibacterium sp. B2-10-2 and sp. I-32 based on 16S ribosomal DNA sequencing.     

THE MOTION OF WINDBORNE POLLEN GRAINS AROUND CONIFER OVULATE CONES: IMPLICATIONS ON WIND POLLINATION

Comparisons are presented between the three-dimensional airflow patterns created around and by a scale model of a conifer ovulate cone and the trajectories of windborne pollen grains around Picea, Larix, and Pinus ovulate cones. Three general components of the airflow pattern around an ovulate cone model are 1) doldrum-like eddies, rotating over the adaxial surfaces of cone scales and directed toward attached ovules, 2) airflow spiralling around the cone axis along cone scale orthostichies and parastichies, and 3) a complex pattern of vortices (“umbilicus”) directed toward the leeward surface of the ovulate cone. The observed trajectories of pollen grains around cones of Picea, Larix, and Pinus conform to two of these three airflow components: 1) pollen grains are seen to roll along cone scales toward the distal scale margin and to become reentrained in airflow directed backward toward attached ovules, and 2) pollen grains passing around the cone are deflected into the “umbilicus” airflow pattern, where they either settle on or impact with cone scales (approach trajectories), or where they approach the leeward cone surface but are deflected away by airflow passing under the cone (Z-shaped trajectories). Vectoral analyses of pollen grain motion reveal a complex pattern of trajectories influenced by boundary layer conditions defined by ovulate cone geometry and ambient airflow speed. Wind tunnel studies of ovulate cones subtended by leaves and stem indicate that leaves circumscribing the cone act as a snowfence, deflecting windborne pollen toward the cone. Vectoral analyses of airflow patterns and pollen grain trajectories close to ovulate cones indicate that wind pollination in conifers is a non-stochastic aerodynamic process influenced by cone-leaf morphology and the behavior of pollen grains as windborne particles.     

A COMPARISON OF ALPHA-AMYLASES FROM THE LATEX OF THREE SELECTED SPECIES OF EUPHORBIA (EUPHORBIACEAE)

A technique for the partial purification of α-amylases from latex of Euphorbia heterophylla, E. marginata, and E. tirucalli is described. The enzymes were found to be similar to other higher plant amylases using the criteria of molecular weight, pH characteristics, kinetics, number of isozymes, and blue value-reducing value patterns. Carbohydrases other than α-amylases were not detectable in latex. The amylases were employed to examine their capacity to digest latex starch grains which are common components of the laticiferous cell in this genus. Laticifer starch grains are not susceptible to in vitro amylolysis. Removal of the starch grain membrane with Triton X-100, damaging the grain, or treating the grains with α-amylases from diverse biological sources had little effect upon hydrolysis. Grains incubated with pullulanase followed by α-amylase caused a slight but significant increase in hydrolysis of raw laticifer starch grains. These studies indicate that the nonarticulated laticifer in Euphorbia is a cul de sac for certain primary and secondary metabolic products and that the indigestible and morphologically complex starch grains in the latex have evolved to function in a secondary role within the laticifer.     

Analysis of diallel cross in Phaseolus aureus roxb

Summary In a diallel cross of Phaseolus aureus involving five varieties, combining ability and gene action for grain yield, grains per pod and pods per plant were estimated. The study indicated that both general combining ability and specific combining ability effects were significant and important for all three traits. Partial dominance for grain yield and partial to over-dominance for grains per pod and pods per plant were observed. Dominant genes seem to govern the inheritance of all three characters. Combining ability, and graphical and component variance analyses indicated that the grain yield and two of its components are influenced by both additive and non-additive gene action.     

On the size of Corylus avellana L. pollen mounted in silicone oil

A considerable variation in the size of modern Corylus avellana pollen mounted in silicone oil was noticed. It turned out that a residue of the silicone oil solvent (benzene) prevents shrinkage of the pollen grains, and that size-variations may be due to more or less incomplete evaporation of the solvent. Evaporation at 50[ddot]C is more effective than evaporation at room temperature. Diffusion of solvents from a plastic spatula and from the slide-sealing material may cause a swelling of the pollen. The size of pollen grains compressed by the cover slip may increase slightly due to deformation. Size changes with storage up to 17 years are random, compressed grains do not swell, and the average changes are insignificant. The size of Corylus pollen from various modern collections is compared.     

Sn‐Alloy Foil Electrode with Mechanical Prelithiation: Full‐Cell Performance up to 200 Cycles

Self‐supporting Sn foil is a promising high‐volumetric‐capacity anode for lithium ion batteries (LIBs), but it suffers from low initial Coulombic efficiency (ICE). Here, mechanical prelithiation is adopted to improve ICE, and it is found that Sn foils with coarser grains are prone to cause electrode damage. To mitigate damage and prepare thinner lithiated electrodes, 3Ag0.5Cu96.5Sn foil is used that has more refined grains (5–10 µm) instead of Sn (50–100 µm), where the abundant grain boundaries (GBs) offer more sliding systems to release stress and reduce deep fractures. Thus, the thickness of Li_x3Ag0.5Cu96.5Sn can be reduced to 50 µm, compared to 100 µm Li_xSn. When the foils contact open air, the Sn‐Li‐O(H) products are more stable than Li‐O(H), thus Li_x3Ag0.5Cu96.5Sn shows outstanding air stability. The as‐prepared 50 µm foil anode achieves stable 200 cycles in LiFePO₄//Li_x3Ag0.5Cu96.5Sn full cell (≈2.65 mAh cm^?2) and the capacity retention is 95%. Even at 5C, the capacity of Li_x3Ag0.5Cu96.5Sn is still up to ≈1.8 mAh cm^?2. The cycle life of NCM523//Li_x3Ag0.5Cu96.5Sn full cell exceeds that of NCM523//Li. Furthermore, 70 µm Li_x3Ag0.5Cu96.5Sn is used as double‐sided anode for a 3 cm × 2.8 cm pouch cell and its actual volumetric capacity density is 674 mAh cm^?3 after 50 cycles.     

Strain Field Mapping of Dislocations in a Ge/Si Heterostructure

Ge/Si heterostructure with fully strain-relaxed Ge film was grown on a Si (001) substrate by using a two-step process by ultra-high vacuum chemical vapor deposition. The dislocations in the Ge/Si heterostructure were experimentally investigated by high-resolution transmission electron microscopy (HRTEM). The dislocations at the Ge/Si interface were identified to be 90° full-edge dislocations, which are the most efficient way for obtaining a fully relaxed Ge film. The only defect found in the Ge epitaxial film was a 60° dislocation. The nanoscale strain field of the dislocations was mapped by geometric phase analysis technique from the HRTEM image. The strain field around the edge component of the 60° dislocation core was compared with those of the Peierls–Nabarro and Foreman dislocation models. Comparison results show that the Foreman model with a = 1.5 can describe appropriately the strain field around the edge component of a 60° dislocation core in a relaxed Ge film on a Si substrate.     

Chickpea varietal response to integrated weed management under different irrigation regimes

Pakistan ranks third among the chickpea growing countries of the world. Chickpea need less water that is why it is preferred by the farmers of the arid and semi- arid zone. The chickpea crop is severely infested by many weeds which reduce its yield and also deteriorate the quality of the grains. The un-availability of high competitive cultivars also had impact on the annual yield production of chickpea crop. The focus of the study was to evaluate sound, feasible and economic weed management strategies to uplift the yield of chickpea crop. The Southern districts of Khyber Pakhtunkhwa are the major producer of chickpea crop. Therefore keeping in view the importance of the crop and as well as the problems associated with the crops, the experiments were conducted at Ahmad Wala Research Station Karak during years 2011^–12 and 2012–13 with Randomized Complete Block design with split split arrangement having four replications. Sowing was done on October 16th during both the studied years. To evaluate the potential of irrigation verses rainfed conditions five cultivars i.e. Karak-1, Karak-2, Sheenghar, Lawaghar and KC-98 and ten weed management techniques i.e. Stomp 330 EC (Pendimethalin), Stomp 330 EC + Hand Weeding (HW) at 60 DAS, Dual Gold 960 EC (S-Metolachlor), Dual Gold 960 EC + HW at 60 DAS, HW one time at (30 DAS), HW two times at (30 and 60 DAS), HW three times at (30, 60 and 90 DAS), White plastic mulch, Black plastic mulch and weedy check were tested. The data was recorded on the below mentioned parameters i.e. weed density m^?2 at 60 DAS, number of productive branches plant^?1, number of pods plant^?1, number of grain pods^?1, number of nodules plant^?1, grain yield (kg ha^?1) and Cost-benefit ratio (CBR). Results of the two years study revealed that with the exception of number of grains pods^?1, and cost benefit ratio, all the vegetative and yield parameters were significantly different during both the studied years. Comparing the effect of irrigation regimes versus rainfed conditions significantly (p < .05) difference was recorded in all parameters while the maximum values were in irrigated plots as compared to rainfed conditions. Significant (p < .05) difference was recorded in weeds density at 60 DAS (64.13 m^?2) found in irrigated plots as compared to rainfed conditions. The year wise comparison of the varieties was significant (p < .05) in number of pods plant^?1, grain yield (kg ha^?1). The varieties were also found with significant difference. After 60 days the minimum weed density (60.68 m^?2) was found in Karak-2 and the maximum weed density at 60 DAS (62.42 m^?2) was recorded in Sheenghar. Among the varieties the maximum values were found number of productive branches plant^?1 (15.89), number of pods plant^?1 (45.52), was found in Karak-1.The maximum number of grains pod^?1 (l.93) was found in Karak-2. The maximum number of nodules plant^?1 (28.54) in Sheenghar and grain yield (1484.1 kg ha^?1) and cost benefit ratio (3.32) was recorded in Lawaghar. The year wise comparison of weed management parameters was also significant in different parameters. However among the treatments after 60 DAS the minimum weed density (51.15 m^?2) was recorded in black and white plastic and the maximum weed density (99.54 m^?2) was recorded in the weedy check. Among the applied treatments for weed management the maximum number of productive branches plant^?1 (16.83), number of pods plant^?1 (52.46), number of grains pod^?1 (2.16) and grain yield (1659.75 kg ha^?1) was recorded in HW three times treatments while on the other hand maximum number of nodules plant^?1 (29.96) was recorded in both black and white plastic mulches. The maximum cost benefit ratio (3.39) was recorded in Stomp 330 EC. The minimum number of nodules plant^?1 (25.35) was found in Dual Gold EC 960 treated plots. The minimum number of productive branches plant^?1 (13.32), number of pods plant^?1 (31.47), number of grains pod^?1 (l.68) and grain yield (1148.4 kg ha^?1) was found in weedy check. The minimum cost benefit ratio (2.54) was found in black plastic mulches treated plots. From the above findings it is concluded that chickpea variety Lawaghar grown in the arid zone need subsequent irrigation. HW, black and white plastic mulches were found efficient for weed management but costly. However, the herbicide Stomp 330 EC was found efficient in weed control and gained maximum CBR in the experimental trial at Southern districts of Khyber Pakhtunkhwa province of Pakistan.     

Atomistic behavior analysis of Cu nanowire under uniaxial tension with maximum local stress method

This study analyzes the atomistic behaviors of a Cu nanowire (NW) during uniaxial tensile deformation by molecular dynamics simulation. In this work, the maximum local stress calculated method (MLS) is proposed to validly elucidate the plastic behaviors of the Cu NW. Analysis results demonstrate that the pre-tension stress is caused by the intense surface tension, which is an important factor for dislocation emission from surface. The motion of Shockley partials that interact to produce a stair-rod dislocation is determined. Following the dislocation mechanism, deformation twinning is the primary mechanism that dominates the plastic deformation at such a high strain rate. Immediately before fracture, the stress increases markedly since the primary failure mode is atomic bond breakage.