Defect Nucleation Research Articles

Reconfigurable flows and defect landscape of confined active nematics

The physics of active liquid crystals is mostly governed by the interplay between elastic forces that align their constituents, and active stresses that destabilize the order with constant nucleation of topological defects and chaotic flows. The average distance between defects, also called active length scale, depends on the competition between these forces. Here, in experiments with the microtubule/kinesin active nematic system, we show that the intrinsic active length scale loses its relevance under strong lateral confinement. Transitions are observed from chaotic to vortex lattices and defect-free unidirectional flows. Defects, which determine the active flow behaviour, are created and annihilated on the channel walls rather than in the bulk, and acquire a strong orientational order in narrow channels. Their nucleation is governed by an instability whose wavelength is effectively screened by the channel width. These results are recovered in simulations, and the comparison highlights the role of boundary conditions.

Molecular dynamics simulations of silicon carbide nanowires under single-ion irradiation

Understanding irradiation effects is crucial for risk management in space science as well as technological development in material processing, imaging, and radiotherapy. The single-particle event is a stepping stone to this complicate, multiscale problem, which finds relevance in low-dose irradiation where long-term effects are usually concerned. Using molecular dynamics simulations, we explore the responses of crystalline silicon carbide nanowires under single-Ga-ion irradiation. It turns out that the channeling mode is more probable compared to focusing for crystalline surfaces at a normal angle of incidence. We find that the surface of nanowires plays a dual role as sites for both defect nucleation and annihilation, leading to notable diameter-dependent responses to the irradiation. The defects created in a single-ion event are localized within a few nanometers, and there exists a critical diameter for nanowires to be minimally damaged. These results allow quantitative assessment of the irradiation damage of nanostructures and guide their design for irradiation-resistant applications.

Strain engineering in Ge/GeSn core/shell nanowires

Strain engineering in Sn-rich group IV semiconductors is a key enabling factor to exploit the direct bandgap at mid-infrared wavelengths. Here, we investigate the effect of strain on the growth of GeSn alloys in a Ge/GeSn core/shell nanowire geometry by controlling the Ge core diameter and correlating the results with theoretical strain calculations. Incorporation of the Sn content in the 10–20 at. % range is achieved with Ge core diameters ranging from 50 nm to 100 nm. While the smaller cores lead to the formation of a regular and homogeneous GeSn shell, larger cores lead to the formation of multifaceted sidewalls and broadened segregation domains, inducing the nucleation of defects. This behavior is rationalized in terms of the different residual strain, as obtained by realistic finite element method simulations. The extended analysis of the strain relaxation as a function of core and shell sizes, in comparison with the conventional planar geometry, provides a deeper understanding of the role of strain in the epitaxy of metastable GeSn semiconductors.

Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET

High power SiC MOSFET technologies are critical for energy saving in, e.g., distribution of electrical power. They suffer, however, from low near-interface mobility, the origin of which has not yet been conclusively determined. Here, we present unique concerting evidence for the presence of interface defects in the form of carbon clusters at native thermally processed oxides of SiC. These clusters, with a diameter of 2–5 nm, are HF-etch resistant and possess a mixture of graphitic (sp2) and amorphous (sp3 mixed in sp2) carbon bonds different from the normal sp3 carbon present in 4H-SiC. The nucleation of such defects during thermal oxidation as well as their atomic structure is elucidated by state-of-the-art atomistic and electronic structure calculations. In addition, our property prediction techniques show the impact of the simulated carbon accumulates on the electronic structure at the interface.

(Invited) Influence of Wafering, CMP and Subsurface Damage on Epitaxial Defects and Surface Quality in SiC

The Silicon Carbide power device industry continues to experience very robust increases and adoption in many long-term growth markets like renewables, cloud and electric vehicles. The continuous year over year increases in demand has led to widespread raw material shortages of substrates and epi wafers. This has resulted in incumbent manufacturers putting in more capacity and the emergence of many new SiC substrate manufacturers. With many supply sources, there is also a wide variety of quality in the material. In some of our previous works, we have looked at some of the issues arising from immature crystal quality. However, often overlooked as a source of defects and surface quality, is the damage left over from wafering, grinding and CMP. In this work, we observe the effects of sub-surface damage and how it affects epitaxial layer quality. We also look at ways to minimize this effect both at the CMP stage and at the epi growth stage. Defect metrology tools for Silicon Carbide wafers have seen great improvements in capability and throughput. As wafers are measured both pre-epi and post-epi, a wide category of defects are identified and classified. Full wafer scans for substrates yield several defect categories like micropipes, bumps/particles as well as shallow and deep scratches. Recent tools with photoluminescence (PL) are also able to detect crystal defects like grain boundaries and bar stacking faults among others. All of these defects have an effect on the epitaxial layers either nucleating or transforming into other defects. However, none of the detection methods are able to detect residual damage left over from the wafering/grind process. This damage can be present just below the surface even if the surface is extremely smooth and scratch free. We detect the presence of these damage layers after epitaxial growth. Depending on the amount of damage present a very high density of stacking faults and triangular defects (and partials) are seen in the epitaxial layers. To remove the damage layers, a higher amount of CMP removal was used. As the damaged layer is reduced, the nucleation of the stacking faults and triangular defects also reduce. In some wafers, we observe some residual damage layers present near the wafer edges and flats where the CMP process is not uniform. Moreover, even when the nucleation of the defects are suppressed, the resulting epi is much rougher than epi grown on a substrate without any sub-surface damage. Wafers that displayed sub-surface damage were re-polished back to the substrate using a known good process. These wafers did not show the nucleation of defects. The suppression of the nucleation of defects was also attempted by enhanced in-situ etching before epi growth. Though this resulted in suppression of nucleated defects, by removal of the damage layer, it also resulted in much rougher epitaxial layers. The characterization results and processes from these experiments will be presented. Additional methods to detect these damage layers will be discussed.

Mechanically induced amorphization of small molecule organic crystals

Milling and micronization are commonly used to reduce the particle size of active pharmaceutical ingredients and excipients. During these processes the materials are subjected to extensive deformation that may result in defect nucleation, polymorphic transformations, and amorphization. Current amorphization models require parameters that demand extensive number of experiments. We present a multiscale framework to predict mechanically induced amorphization without experimental information. The model requires as input only the molecular structure and starts with molecular dynamics simulations to determine elastic constants, melting temperature, crystal-amorphous interface energy, and the energy density difference between the amorphous and crystalline phases. This information is used in a phase field model that includes defect nucleation and solid state amorphization. At each scale, the components of the model are validated by performing simulations of sucrose, lactose, acetaminophen, and gamma-indomethacin. The multiscale framework is exercised to predict the response of two pharmaceutical compounds F1 and F2, without any experimental information. The model indicates that F1 is resistant to disorder while F2 tends to be amorphized, in agreement with the experimental results.

Temperature dependent He-enhanced damage and strain in He-implanted AlN

He implantation was performed at RT and 550 °C into AlN epitaxial films. The resulting microstructural damage and elastic strain were investigated using TEM and XRD. Basal stacking faults, clusters of point defects and bubbles aligned along (0001) planes are observed at both temperatures. Apart from slight variations of size and densities of defects, no significant difference is observed on the microstructure after implantation at RT and 550 °C. In particular, He bubbles are observed with similar size, showing that the long-range migration of vacancies is not triggered at 550 °C. An important effect of He on the enhancement of damage and strain build-up during implantation is evidenced. He bubbles are observed to strongly favor the nucleation of extended defects, both basal stacking faults and point defect clusters, which results from the increase of free interstitial concentration due to stabilization of vacancies by He that could be enhanced by the bubble growth by loop punching or trap mutation to relieve the gas pressure. At an earlier stage of implantation-induced damage, the presence of He is also seen to induce a strong increase of strain with increasing implantation temperature, whilst efficient point defect recombination takes place in the regions free of He, or with low concentration of He, resulting in a decrease of strain. The strong increase of strain with increasing temperature in the deep implanted region, concomitant with a strong reduction of scattered intensity, is ascribed to the growth of He–V complexes, probably induced by a thermally enhanced mobility of He, and only occurs for sufficient He concentration.

Acentriolar microtubule organization centers and Ran-mediated microtubule formation pathways are both required in porcine oocytes.

Mammalian oocytes lack centrioles but can generate bipolar spindles using several different mechanisms. For example, mouse oocytes have acentriolar microtubule organization centers (MTOCs) that contain many components of the centrosome, and which initiate microtubule polymerization. On the contrary, human oocytes lack MTOCs and the Ran-mediated mechanisms may be responsible for spindle assembly. Complete knowledge of the different mechanisms of spindle assembly is lacking in various mammalian oocytes. In this study, we demonstrate that both MTOC- and Ran-mediated microtubule nucleation are required for functional meiotic metaphase I spindle generation in porcine oocytes. Acentriolar MTOC components, including Cep192 and pericentrin, were absent in the germinal vesicle and germinal vesicle breakdown stages. However, they start to colocalize to the spindle microtubules, but are absent in the meiotic spindle poles. Knockdown of Cep192 or inhibition of Polo-like kinase 1 activity impaired the recruitment of Cep192 and pericentrin to the spindles, impaired microtubule assembly, and decreased the polar body extrusion rate. When the RanGTP gradient was perturbed by the expression of dominant negative or constitutively active Ran mutants, severe defects in microtubule nucleation and cytokinesis were observed, and the localization of MTOC materials in the spindles was abolished. These results demonstrate that the stepwise involvement of MTOC- and Ran-mediated microtubule assembly is crucial for the formation of meiotic spindles in porcine oocytes, indicating the diversity of spindle formation mechanisms among mammalian oocytes.

Main Issues in Quality of Friction Stir Welding Joints of Aluminum Alloy and Steel Sheets

Joining of aluminum alloys through friction stir welding (FSW) is effectively employed in several industries (e.g., aeronautics and aerospace) since it guarantees proper weld strength as compared to other joining technologies. Contrarily, dissimilar FSW of aluminum alloys and steels often poses important issues in the selection of welding parameters due to the difficulty to join different materials. Improper welding parameters give rise to the formation of intermetallic compounds, and internal and external defects (e.g., tunnel formation, voids, surface grooves, and flash). Intermetallic compounds are brittle precipitates of Al/Fe, which chiefly initiate crack nucleation, whereas internal and external defects mainly act as stress concentration factors. All these features significantly reduce joint strength under static and dynamic loading conditions. With reference to the literature, the influence of main welding parameters (rotational speed, welding speed, tool geometry, tilt angle, offset distance, and plunge depth) on the formation of intermetallic compounds and defects in FSW of aluminum alloys and steels is discussed here. Possible countermeasures to avoid or limit the above-mentioned issues are also summarily reported.

A comparative study of the point defect accumulation in the Ar+−implanted and neutron-irradiated silicon dioxide

The ion-implantation of silica is widely used in optoelectronics and neighboring areas. Si + ions serve for formation of clusters/nanocrystals in components of microelectronic devices; Ge+, P+, and B+ are used for controlling refraction index in lightguides. All enumerated ions interact chemically with oxygen atoms in SiO2, thus shading the stoichiometric distortions caused by direct impact interactions of particles with a host. In this research, the optically-active defects in the silica network were induced by embedding of chemically inert Ar + ions and thermal neutrons. A set of bands belonging to neutral oxygen vacancies (≡Si-Si≡), non-bridging oxygen hole centers (NBOHC) and some other point defects were detected in the photoluminescence spectra of implanted/irradiated samples. The intensity variation of the bands at the Ar + fluence increase was found to be caused by a competition between defect nucleation and their annealing or/and concentration quenching at high fluence. The ionization of atoms by charged particles resulted in the multivariant spectral manifestation of the defects of the same type due to their arrangement in differently distorted host localities. The diversification of defects produced by neutrons was lesser, because the neutron impact on the silica host was limited by the interactions with nuclei.

Spin torque effect on topological defects and transitions of magnetic domain phases in Ta/CoFeB/MgO

Using the polar magneto-optical Kerr effect microscope, we have observed in a prototypical multilayer system of Ta/CoFeB/MgO a spin current-driven transformation of an initial labyrinthine domain pattern. The labyrinthine domain phase can either transform into a dense array of skyrmions or simply change in the orientational order, depending on the strengths of the applied spin current pulse and the external magnetic field. We conclude both from experimental studies and from micromagnetic simulations that the applied spin current leads to the generation/deletion of topological defects through modifying the motion of domain walls and the magnetic configurations within the domain walls, leading to the observed transformations. This is different from the thermally induced transitions where the nucleation and proliferation of topological defects are the dominant factors.

(Invited) The Role of Defects in Van Der Waals Epitaxy of Transition Metal Dichalcogenides

Direct growth of transition metal dichalcogenides (TMDs) such as WS2 and WSe2 on graphene and hexagonal boron nitride (hBN) is of interest for the fabrication of 2D heterostructures as an alternative to exfoliation and 2D layer stacking. This can be challenging, however, given the low surface energy of the basal plane in 2D layered materials which inhibits nucleation and lateral growth of TMD domains. In addition, it is equally probable for TMD domains to orient in two rotational directions (referred to as 0o and 180o domains) on pristine surfaces of hBN and graphene which gives rise to inversion domain boundaries (IDBs) in coalesced films. However, the presence of defects in hBN and graphene can dramatically alter the energy landscape providing a route to control nucleation and epitaxy. Our recent studies have focused on the epitaxial growth of WSe2, WS2 and related TMD monolayer films by gas source chemical vapor deposition (CVD) on hBN and epitaxial graphene. The CVD process is carried out in a cold-wall reactor using metal hexacarbonyls and hydride chalcogen precursors in a hydrogen carrier gas. In the case of epitaxial graphene, nucleation of WS2 occurs primarily at step edges and terrace defects resulting in different WS2 rotational orientations. In the case of WSe2 growth on hBN, however, single atom vacancies in the hBN were found to act as sites for metal atom trapping which facilitates the nucleation of WSe2 domains on the surface. In this case, the TMD nucleation density can be controlled by manipulating the density of surface atom vacancies which can be achieved through plasma irradiation and annealing in NH3. In addition, the metal atoms break the surface symmetry which leads to a preferred orientation (~95%) for WSe2 domains on hBN. Through careful control of nucleation and extended lateral growth time, fully coalesced WSe2 monolayer films on hBN were achieved which exhibit optical and transport properties superior to comparable films grown on sapphire substrates. The results demonstrate the important role of defects in nucleation and epitaxial growth of 2D heterostructures.

Blistering and hydrogen retention in poly- and single- crystals of aluminum by a joint experimental-modeling approach

Abstract Aluminum samples have been exposed to a hydrogen plasma generated by a low-pressure – high-density microwave reactor. Aluminum has been chosen as a surrogate for Beryllium. The fluence was kept below 4 × 1024 ions/m2, in order to study the first steps of nucleation and growth of surface and bulk defects, i.e. blisters and bubbles. Experimental analyzes and macroscopic rate equation (MRE) modeling on poly- and single- crystals were made to investigate the role played by grains boundaries in the hydrogen retention. Temperature programmed desorption (TPD) on Al poly-crystals revealed the production of aluminum hydrides (alanes) as majority species in the desorption flux. Comparison of microscopy observations for three different single-crystal orientations (〈100〉, 〈110〉 and 〈111〉) allowed to determine preferential orientations able to attenuate the formation of blisters.

Element proportion effect on internal stress from interfaces and other microstructural components in Cu–Pb alloys

ABSTRACTPolycrystalline materials like Cu–Pb alloy consist of four types of microstructural components, including grain cells, grain boundaries, triple junctions and vertex points, the mechanical properties of which governed by the atomic proportion of the alloy elements to a certain degree. The internal stresses from such microstructural components are quite different. Due to experimental limitations, the internal stresses from the alloy materials are difficult to measure directly, especially in the microstructural components. Here, we report a bottom-up approach using an atomistic calculation to obtain atomic properties in Cu-based alloy, as well as that in the microstructural components. The results reveal that a steep stress gradient exists at the interfaces of the alloy, which decreases significantly with the increase of the Pb. The defects evolution process in the alloy samples are investigated during tensile loading, revealing that the defect nucleation is delayed due to the decreasing von Mises stress gradient in the interfaces region as Pb increased. And the increased hydrostatic pressure in the interfaces regions, as a secondary factor can promote the defect nucleation. Among alloy samples with a grain size of 18.58 nm, that with 6.6 at.% Pb has minimal defects and the best mechanical properties.

Temperature-induced selective-defect nucleation in (Cu3−XCoX) Pt filled graphitic carbon foams by controlled Raman-laser irradiation

Introducing nanoscale level defects into graphene- and graphite-based materials has recently become a promising strategy for band gap manipulation. In this work we have focused our attention on the nucleation of boundary- and vacancy-defects in a novel type of graphitic carbon foam material filled with ferromagnetic (Cu3−XCoX) Pt. We have investigated such defect nucleation process by (1) temperature dependent Raman laser irradiation and (2) prolonged Raman laser irradiation at the fixed temperature of 400 °C. An unusual systematic increase in the D/D′ ratio with the increase of the temperature is reported, implying the presence of a transition from a boundary-defect configuration existing for the T-range of 25 °C–400 °C to a vacancy-defect configuration for the T-range of 450 °C–550 °C. Also, we show an anomalous decrease of the D and G band intensities with the increase of the temperature, attributable to a transformation of the multilayered carbon foam into a defect-rich monolayer-like carbon material at high temperature. This unusual effect was tuned/controlled also by varying the Raman-laser irradiation time for a chosen temperature, with an increase of D/D′ ratios from 3.55 to 7.36 after 1 min of irradiation. Such a variation in the Raman spectra characteristics implies also possible future band gap manipulation in analogy to the results recently reported in chlorinated graphene systems.

Influence of the parent phase on the bainitic transformation under large stress of manganese-boron steel 22MnB5

22MnB5 steel grade is widely employed for manufacturing tailored tempered components in the automotive industry, where locally heated tools lead to bainitic microstructures in the whole or some regions of the formed parts. Because heat treatment and forming occur simultaneously, phase transformations evolve under the influence of high stresses and in pre-deformed austenite. Isothermal bainitic transformations at 450 °C under the influence of applied stresses in the range of 0–200 MPa are evaluated in this work. Material response is experimentally studied by means of a thermomechanical simulator using sheet specimens and an enhanced gas cooling device. Bainite morphology is studied with electron backscatter diffraction (EBSD) analysis. Austenite grains are reconstructed from the EBSD determinations, showing a good consistency between the calculations and the experimental results. These reconstructed parent phase distributions are further employed to analyze individual and general misorientation angles in both austenitic and bainitic states. Special attention is paid to the influence of the parent phase on the bainitic transformation kinetics. A displacive-based model, recently proposed by the authors, accounting for the variants selection, autocatalytic nucleation, and deformation related defects density is used in this investigation to account for the transformation kinetics, incorporating into consideration the reconstructed austenite.

Surface elasticity effect on diffusional growth of surface defects in strained solids

This paper presents a theoretical approach that allows to predict the nucleation of surface topological defects under the mechanical loading taking into account the thermodynamic and elastic properties of solid surface as well as its geometrical characteristics. Assuming that the surface atomic layers are thermodynamically unstable under the certain conditions, we obtain the evolution equation describing the kinetics of the relief formation in the case of diffusion mass transport activated by the stress field. The rate of growth of surface defects depends on the field of bulk and surface stresses, which vary with the shape and size of the considered defects. To find the stress state, we use the first-order perturbation solution of a 2D boundary value problem formulated in the terms of the constitutive equations of bulk and surface elasticity. The solution of linearized evolution equation gives the critical values of the ridges size and the initial level of stresses, which stabilize surface profile.

Basalin is an evolutionarily unconstrained protein revealed via a conserved role in flagellum basal plate function.

Most motile flagella have an axoneme that contains nine outer microtubule doublets and a central pair (CP) of microtubules. The CP coordinates the flagellar beat and defects in CP projections are associated with motility defects and human disease. The CP nucleate near a 'basal plate' at the distal end of the transition zone (TZ). Here, we show that the trypanosome TZ protein 'basalin' is essential for building the basal plate, and its loss is associated with CP nucleation defects, inefficient recruitment of CP assembly factors to the TZ, and flagellum paralysis. Guided by synteny, we identified a highly divergent basalin ortholog in the related Leishmania species. Basalins are predicted to be highly unstructured, suggesting they may act as 'hubs' facilitating many protein-protein interactions. This raises the general concept that proteins involved in cytoskeletal functions and appearing organism-specific, may have highly divergent and cryptic orthologs in other species.

Self-organized dynamics and the transition to turbulence of confined active nematics

We study how confinement transforms the chaotic dynamics of bulk microtubule-based active nematics into regular spatiotemporal patterns. For weak confinements in disks, multiple continuously nucleating and annihilating topological defects self-organize into persistent circular flows of either handedness. Increasing confinement strength leads to the emergence of distinct dynamics, in which the slow periodic nucleation of topological defects at the boundary is superimposed onto a fast procession of a pair of defects. A defect pair migrates toward the confinement core over multiple rotation cycles, while the associated nematic director field evolves from a distinct double spiral toward a nearly circularly symmetric configuration. The collapse of the defect orbits is punctuated by another boundary-localized nucleation event, that sets up long-term doubly periodic dynamics. Comparing experimental data to a theoretical model of an active nematic reveals that theory captures the fast procession of a pair of [Formula: see text] defects, but not the slow spiral transformation nor the periodic nucleation of defect pairs. Theory also fails to predict the emergence of circular flows in the weak confinement regime. The developed confinement methods are generalized to more complex geometries, providing a robust microfluidic platform for rationally engineering 2D autonomous flows.

Abstract P3-09-01: MYC dysregulates mitotic spindle function in triple-negative breast cancer creating a dependency on TPX2

Abstract Tumors that overexpress the MYC oncogene, including most receptor triple-negative breast cancers, frequently demonstrate aneuploidy, numerical chromosome alterations associated with highly aggressive cancers. Aneuploidy is also associated with rapid tumor evolution and poor patient outcome. We identify that MYC overexpression induces reversible defects in microtubule nucleation and mitotic spindle assembly, in TNBCs and other epithelial cells, promoting chromosome segregation defects, micronuclei and chromosomal instability (CIN). High TPX2 expression is permissive for mitotic spindle assembly and chromosome segregation in cells with MYC overexpression; whereas TPX2 depletion blocks mitotic progression, induces cell death and prevents tumor growth. Attenuating MYC expression reverses mitotic defects, even in established breast tumor cell lines, implicating an ongoing role for high MYC in the persistence of CIN in cancers. Our studies implicate the MYC oncogene as a regulator of spindle assembly and identify a new MYC-TPX2 synthetic-lethal interaction in TNBC that could represent a future therapeutic strategy in MYC-overexpressing cancers. Moreover, our studies suggest that blocking MYC activity can attenuate the emergence of CIN and tumor evolution. Citation Format: Goga A, Rohrberg J, Corella A, Taileb M, Kilinc S, Jokisch M-L, Camarda R, Zhou A, Balakrishnan S, Chang AN, Klein-Connolly H. MYC dysregulates mitotic spindle function in triple-negative breast cancer creating a dependency on TPX2 [abstract]. In: Proceedings of the 2018 San Antonio Breast Cancer Symposium; 2018 Dec 4-8; San Antonio, TX. Philadelphia (PA): AACR; Cancer Res 2019;79(4 Suppl):Abstract nr P3-09-01.