Screw Dislocations Research Articles

The interaction between a piezoelectric screw dislocation and collinear rigid lines in one-dimensional hexagonal quasicrystals

The interaction between a piezoelectric screw dislocation and collinear rigid lines in one-dimensional (1D) hexagonal quasicrystals (QCs) under anti-plane mechanical and in-plane electrical loading is analysed. Two idealized electrical assumptions, namely electrically conductive and dielectric, are considered. By using Muskhelishvilid’s complex transformation method, the explicit expressions for the field variables, the singularity of the field variables at the line tip and the force on the dislocation are obtained for a single rigid line. Based on the generalized Peach–Koehler formula, the generalized stress intensity factors and image force on dislocations in piezoelectric quasicrystal (PQC) are obtained. It is evident that the existence of phason field has an effect on image force.

Minimally invasive stabilization of acetabular fractures with virtual navigation combined with robot-assisted 3D imaging

Minimally invasive stabilization of non- and minimally displaced acetabular fractures using intraoperative, robot-assisted three-dimensional (3D) imaging and anavigation system. Nondisplaced or only minimally displaced fractures of the acetabulum. Comminuted and highly displaced fractures of the acetabulum, protrusion of the femoral head into the pelvis with the need for open reduction, lack of possibility of intraoperative navigation. After supine positioning the patient, the patient-side navigation reference is attached to the anterior superior iliac spine using aSchanz screw. The 3D scan and registration of the dataset in the navigation system can then be performed. This allows the 7.3 mm screws to be planned using 3D imaging and then implanted through minimally invasive incisions. After successfully implanting the screws using the minimally invasive surgical technique, the patient can be mobilized the following day with pain-adapted physiotherapy exercises. Full weight bearing is usually possible. Between 2015 and 2023, 101 patients were treated using minimally invasive and navigation-assisted screw osteosynthesis for acetabular fractures. In 2patients, asecondary screw dislocation occurred in the hip joint after mobilization, which required revision surgery with repositioning of the screw osteosynthesis and ahip arthroplasty, respectively. Minimally invasive navigated screw osteosynthesis, thus, offers adequate treatment of nondisplaced and minimally displaced acetabular fractures. Attention must be paid to the correct indication and surgical technique.

Effect of hydrogen on the basal dissociation of 〈a〉-type screw dislocation core in titanium

The existence of basal dissociated screw dislocation core structure of titanium with different H concentrations is investigated by first-principles calculation. The calculation of stacking fault energy of the basal plane with H in different layers suggests that a high H concentration would be beneficial for basal dissociation. The direct calculation based on the dislocation core instead proved that a small amount of H cannot stabilize the basal dissociated core structure. When H concentration increases, the basal dissociated core configuration and some mixed cores with basal faults could be more stable than the pyramidal dissociated structure.

A model of the earthquake cycle along the Gofar oceanic transform faults

The Gofar oceanic transform fault at the East Pacific Rise has one of the best seismic cycles recorded by modern instruments. The timing, location, and magnitude of major earthquakes (Mw>5.5) have been well constrained by data from global seismic networks for the past 30 years. The earthquake interval is short, about 3-5 years. Several segments have already experienced 5 cycles since 1995, when the seismic network was good enough for surface wave relocation. Two ocean bottom seismometer deployments (2008-2009, 2021-2023) also provide constraints on the seismic properties on the fault. This makes Gofar an ideal place to study earthquake cycles. Here, we developed a model for the seismic cycle along the Gofar transform fault using a semi-analytical approach for rapidly calculating 3D time-dependent deformation and stress caused by screw dislocations embedded within an elastic layer overlying a Maxwell viscoelastic half-space. The 160-km long fault is divided into three major segments with six asperities. Our model simulates the earthquake pattern on this fault for the past 30 years. Most of the time, each asperity ruptured as a large earthquake every 3-5 years. Most segments have a nearly constant Coulomb stress threshold of 2-3 MPa, providing optimal conditions for the forecasting of future earthquakes along Gofar. For three cases that deviated from this simple regular pattern, a large earthquake occurred with a centroid location between two asperities. This is likely due to concurrent rupture that involved both asperities. We also modeled surface deformation with different elastic layer thicknesses and mantle viscosities. Even though most deformation is in the horizontal direction, the difference in both horizontal and vertical directions between models can be as large as a few centimeters per year. Several seafloor geodesy methods can be used to differentiate between models, and seafloor pressure might be the most appropriate one at this remote location.

Deep Ultraviolet Excitation Photoluminescence Characteristics and Correlative Investigation of Al-Rich AlGaN Films on Sapphire.

AlGaN is attractive for fabricating deep ultraviolet (DUV) optoelectronic and electronic devices of light-emitting diodes (LEDs), photodetectors, high-electron-mobility field-effect transistors (HEMTs), etc. We investigated the quality and optical properties of AlxGa1-xN films with high Al fractions (60-87%) grown on sapphire substrates, including AlN nucleation and buffer layers, by metal-organic chemical vapor deposition (MOCVD). They were initially investigated by high-resolution X-ray diffraction (HR-XRD) and Raman scattering (RS). A set of formulas was deduced to precisely determine x(Al) from HR-XRD data. Screw dislocation densities in AlGaN and AlN layers were deduced. DUV (266 nm) excitation RS clearly exhibits AlGaN Raman features far superior to visible RS. The simulation on the AlGaN longitudinal optical (LO) phonon modes determined the carrier concentrations in the AlGaN layers. The spatial correlation model (SCM) analyses on E2(high) modes examined the AlGaN and AlN layer properties. These high-x(Al) AlxGa1-xN films possess large energy gaps Eg in the range of 5.0-5.6 eV and are excited by a DUV 213 nm (5.8 eV) laser for room temperature (RT) photoluminescence (PL) and temperature-dependent photoluminescence (TDPL) studies. The obtained RTPL bands were deconvoluted with two Gaussian bands, indicating cross-bandgap emission, phonon replicas, and variation with x(Al). TDPL spectra at 20-300 K of Al0.87Ga0.13N exhibit the T-dependences of the band-edge luminescence near 5.6 eV and the phonon replicas. According to the Arrhenius fitting diagram of the TDPL spectra, the activation energy (19.6 meV) associated with the luminescence process is acquired. In addition, the combined PL and time-resolved photoluminescence (TRPL) spectroscopic system with DUV 213 nm pulse excitation was applied to measure a typical AlGaN multiple-quantum well (MQW). The RT TRPL decay spectra were obtained at four wavelengths and fitted by two exponentials with fast and slow decay times of ~0.2 ns and 1-2 ns, respectively. Comprehensive studies on these Al-rich AlGaN epi-films and a typical AlGaN MQW are achieved with unique and significant results, which are useful to researchers in the field.

Advances in defect characterization techniques using polarized light observation in SiC wafers for power devices

This short review provides an overview of advancements in the characterization of defects in silicon carbide (SiC) wafers using polarized light observation. SiC, which has a wide bandgap and excellent thermal and electrical properties, is widely used in power devices. However, various defects such as threading screw dislocations (TSD), threading edge dislocations (TED), and basal plane dislocations (BPD) can significantly affect device performance and reliability. Polarized light observation offers a nondestructive method for visualizing these defects and analyzing the stress fields induced within the SiC crystal structure. This paper summarizes recent developments in this technique, including the application of analyzer rotation to enhance the contrast in defect visualization. Furthermore, the development of automated systems for rapid wafer evaluation is discussed, highlighting the role of polarized light observation in improving quality control and production efficiency in SiC power device manufacturing.

4 inch 11 μm high-quality AlN thick films grown on nanopatterned sapphire substrates

A high-quality AlN thick film with 11 μm thickness and low defect density was grown on a 4 inch hexagonal hole nano-patterned sapphire substrate by metal oxide chemical vapor deposition. The density of dislocation etch pits in the AlN heteroepitaxial film reached 1.1 × 107 cm−2. The surface and microstrcutres of the AlN thick film were characterized in detail. The dislocation evolution mechanism and stress evolution of AlN were investigated. Dislocations were mainly generated at the interface between the sapphire and AlN, and the voids above the patterned region were generated by the undesirable grain boundaries caused by the lateral epitaxy of AlN and the substrate during the growth process, which prompted a large number of screw dislocations to bend and merge, and while some mixed dislocations to merge and extend upwards, resulting in a high-quality AlN thick film.

New insights into physical origins of dynamic strain aging in Ti-2Al-2.5Zr alloy and influence on LCF and HCF behaviors

The multi-step strain aging tests were meticulously designed in this work to reveal the physical mechanisms of static strain aging (SSA) and dynamic strain aging (DSA) behaviors in Ti-2Al-2.5Zr alloy for the first time. It was revealed that the shuffling mechanism of interstitial oxygen atoms combined with the pinning effect of locally-generated cross-slip on the movement of screw dislocations were responsible for the occurrence of strain aging. Furthermore, the effects of DSA on the low-cycle fatigue (LCF) and high-cycle fatigue (HCF) properties were elucidated in Ti-2Al-2.5Zr alloy. Results showed that the sensitivity of DSA to cyclic loading was attributed to the generation of numerous residual edge dislocation segments through local cross-slip, facilitating the formation of dislocation veins which inhibited the formation of persistent slip bands (PSBs) and led to the significantly cyclic hardening. Finally, it was emphasized that the phenomenon of DSA should be carefully considered for the structural integrity assessment of Ti-2Al-2.5Zr alloy and several suggestions were provided.

Achiral and chiral ligands synergistically harness chiral self-assembly of inorganics.

Chiral structures and functions are essential natural components in biominerals and biological crystals. Chiral molecules direct inorganics through chiral growth of facets or screw dislocation of crystal clusters. As chirality promoters, they initiate an asymmetric hierarchical self-assembly in a quasi-thermodynamic steady state. However, achieving chiral assembly requires a delicate balance between intricate interactions. This complexity causes the roles of achiral-chiral and inorganic components in crystallization to remain ambiguous. Here, we elucidate a definitive mechanism using an achiral-chiral ligand strategy to assemble inorganics into hierarchical, self-organized superstructures. Achiral ligands cluster inorganic building blocks, while chiral ligands impart chiral rotation. Achiral and chiral ligands can flexibly modulate the chirality of superstructures by fully using their competition in coordination chemistry. This dual-ligand strategy offers a versatile framework for engineering chiroptical nanomaterials tailored to optical devices and metamaterials with optical activities across a broad wavelength range, with applications in imaging, detection, catalysis, and sensing.

Epitaxial growth of GaN on β-Ga2O3 via RF plasma nitridation

The lack of suitable p-type dopant for β-Ga2O3 remains a hurdle for vertical power device applications. Epitaxy of GaN on Ga2O3 substrates was demonstrated as an alternative. (–201)-oriented β-Ga2O3 was converted into (0001)-oriented hexagonal GaN via nitrogen plasma in a plasma-assisted molecular beam epitaxy chamber, as verified by XRD and RHEED. The resulting nitridated GaN layers were characterized by TEM, x-ray reflectivity, and AFM to relate the nitridation conditions to crystallinity, layer thickness, and surface roughness. The crystallinity of subsequently grown epitaxial GaN films was quantified via XRD rocking curves and related to the nitridation layer properties across varying nitridation conditions. Specifically, the effect of the grain size and nitridation layer thickness was investigated to determine their role in threading screw dislocation management.

On the stability of the dislocation structure of speckle fields

The features of propagation in free space of light beams with a dislocation structure of the wavefront are considered. The stability to the influence of diffraction of small-scale dislocation systems providing spatial super-resolution is analyzed. Based on a comparison of the characteristics of various dislocation formations, a conclusion is made about the greatest structural stability of systems with special type screw dislocations. Such dislocations can be obtained by azimuthal rotation of edge dislocations characterized by a sharp phase jump of light oscillations along the singular line. The obtained results will find application in optimizing the characteristics of optical devices with ultra-high spatial resolution, as well as in developing software for the operation of spatial light modulators forming beams with a specified amplitude-phase profile.

Nanostructure and dislocation interactions in refractory complex concentrated alloy: From chemical short-range order to nanoscale B2 precipitates

Refractory complex concentrated alloys (RCCAs) have emerged as a promising class of structural materials, demonstrating exceptional mechanical performance in aggressive environments. However, the complex atomic environments, significant lattice distortion, and vast compositional space of RCCAs present challenges to understanding the mechanisms that govern structure-property relationships. In this study, we explore the dislocation mechanisms in three model quaternary RCCAs, namely Mo25Nb10Ta25W40 (at. %), Mo25Nb25Ta25W25, and Mo25Nb40Ta25W10 using large-scale atomistic simulations and machine learning based Spectral Neighbor Analysis Potential. Our atomistic simulations examine how the chemical composition and local ordering influence the mobility of both edge and screw dislocations, and how lattice distortion and diffuse anti-phase boundary energy (DAPBE) affect dislocation behaviors during nanostructural evolution. Notably, with the increase in Nb concentration in the model RCCAs, both DAPBE and lattice distortion are simultaneously enhanced as the chemical short-range order (CSRO) evolves into nanoscale B2 precipitates. This evolution results in high lattice distortion due to the lattice mismatch between B2 precipitates and the random matrix. Consequently, B2 nanoprecipitates provide a stronger pinning effect, hindering edge dislocation motion while promoting cross-slip of screw dislocations, leading to a reduced screw-to-edge ratio in slip resistance and mobility discrepancy. These findings offer valuable insights into dislocation behaviors and interactions with ordered precipitates, highlighting the importance of exploring non-equiatomic compositions and advancing beyond CSRO in RCCAs. This study has implications for optimizing alloy compositions and processing methods for superior performance in aggressive environments.

Characteristic deformation microstructure evolution and deformation mechanisms in face-centered cubic high/medium entropy alloys

Face-centered cubic (FCC) high/medium entropy alloys (HEAs/MEAs), novel multi-principal element alloys, are known to exhibit exceptional mechanical properties at room temperature; however, the origin is still elusive. Here, we report the deformation microstructure evolutions in a tensile-deformed Co20Cr40Ni40 representative MEA and Co60Ni40 alloy, a conventional binary alloy for comparison. These FCC alloys have high/low friction stresses, fundamental resistance to dislocation glide in solid solutions, respectively, and share similar other material properties, including stacking fault energy. The Co20Cr40Ni40 MEA exhibited higher yield strength and work-hardening ability than in the Co60Ni40 alloy. Deformation microstructures in the Co60Ni40 alloy were marked by the presence of coarse dislocation cells (DCs) regardless of grain orientation and a few deformation twins (DTs) in grains with the tensile axis (TA) near <1 1 1>. In contrast, the MEA developed three distinct deformation microstructures depending on grain orientations: fine DCs in grains with the TA near <1 0 0>, planar dislocation structure (PDS) in grains with other orientations, and a high density of DTs along with PDS in grains oriented <1 1 1>. Three-dimensional electron tomography revealed that PDS in the MEA confined dislocations within specific {1 1 1} planes, indicating suppression of cross-slip of screw dislocations and dynamic recovery. In-situ X-ray diffraction during tensile deformation showed a higher dislocation density in the MEA than in the Co60Ni40 alloy. These findings demonstrate that FCC HEAs/MEAs with high friction stresses naturally develop unique deformation microstructures which is beneficial for realizing superior mechanical properties compared to conventional materials.

The influence of electrical/thermal fields on the microstructure and mechanical properties of Ti2AlNb alloy from the view of molecular dynamics

Abstract The mechanism of the electrical non-thermal effects on metals is still unclear. Simulations at the atomic level are used to obtain some causes of non-thermal electroplasticity. Molecular dynamics simulations are used to study the change of defects including vacancies, edge dislocations and screw dislocations in B2, α 2 and O phases of Ti2AlNb alloy in static or dynamic situations under pure thermal field and continuous/pulsed electric fields. External energy fields can restore most of these defects. Moreover, different energy input methods have the same restoration effect on defects in the same phase. Thus, the restoration of defects in Ti2AlNb alloy by an electric field is mainly based on the thermal effect. However, the uneven distribution of electro-induced atomic kinetic energy in uniaxial tension simultaneously reduces its deformation resistance. Non-thermal effects in the electrically-assisted processing of industrial-grade materials consist of the instantaneous atomic kinetic distribution imbalance induced by electrical pulses.

Time-Dependent Evolution of Al-Al4C3 Composite Microstructure and Hardness during the Sintering Process.

In this study, Al-Al4C3 compounds were manufactured by mechanical milling followed by heat treatment. To analyze the microstructural evolution, the composites were sintered at 550 °C at different sintering times of 2, 4 and 6 h. The mechanical results suggest that dislocation density and crystallite size primarily contribute to hardening before the sintering process, with a minimal contribution from particle dispersion in this condition. The compound exhibited a significant 75% increase in hardness after 2 h of sintering, primarily attributed to the nucleation and growth of Al4C3 nanorods. The HRTEM analysis, combined with geometric phase analysis (GPA) at and near the Al-Al4C3 interface of the nanorods, revealed strain field distributions primarily associated with partial screw dislocations and the presence of closely spaced dislocation dipoles. These findings are consistent with the microstructural parameters determined from X-ray diffraction pattern analysis using the convolutional multiple whole profile (CMWP) method. This analysis showed that the predominant dislocation character is primarily of the screw type, with the dislocation dipoles being closely correlated. Based on these results, it is suggested that samples with a lower weight percentage of reinforcement and longer sintering times may experience reduced brittleness in Al/Al4C3 composites. Strengthening contributions were calculated using the Langford-Cohen and Taylor equations.

A highly transferable and efficient machine learning interatomic potentials study of [formula omitted]-Fe–C binary system

Machine learning interatomic potentials (MLIPs) for α-iron and carbon binary system have been constructed aiming for understanding the mechanical behavior of Fe–C steel and carbides. The MLIPs were trained using an extensive reference database produced by spin polarized density functional theory (DFT) calculations. The MLIPs reach the DFT accuracies in many important properties which are frequently engaged in Fe and Fe–C studies, including kinetics and thermodynamics of C in α-Fe with vacancy, grain boundary, and screw dislocation, and basic properties of cementite and cementite–ferrite interfaces. In conjunction with these MLIPs, the impact of C atoms on the mobility of screw dislocation at finite temperature, and the C-decorated core configuration of screw dislocation were investigated, and a uniaxial tensile test on a model with multiple types of defects was conducted.

Determining the microstructure effects on the stress corrosion cracking initiation behavior of laser powder-bed-fusion printed 304L stainless steel in high-temperature hydrogenated water

This study investigated the microstructure effects on the stress corrosion cracking (SCC) initiation behavior of laser powder-bed-fusion (L-PBF) printed 304 L stainless steel in high-temperature hydrogenated water. The dislocation cells facilitate Cr transportation, thereby mitigating intergranular oxidation and SCC initiation. Compared to the warm-rolled dislocation cells, as-printed dislocation cells result in reduced strain localization, which is beneficial for suppressing SCC initiation. This is because the as-printed dislocation cells are stable and composed of abundant screw dislocations. Micro-inclusions can lead to nodular corrosion, thus increasing the depth of intergranular oxidation and promoting SCC initiation.

Mechanism of Fatigue-Life Extension Due to Dynamic Strain Aging in Low-Carbon Steel at High Temperature.

An enhancement in fatigue life for ferrite-pearlite low-carbon steel (LCS) at high temperature (HT) has been discovered, where it increased from 190,873 cycles at room temperature (RT) to 10,000,000 cycles at 400 °C under the same stress conditions. To understand the mechanism behind this phenomenon, the evolution of microstructure and dislocation density during fatigue tests was comprehensively investigated. High-power X-ray diffraction (XRD) was employed to analyze the evolution of total dislocation density, while Electron Backscatter Diffraction (EBSD) and High-Resolution EBSD (HR-EBSD) were conducted to reveal the evolutions of kernel average misorientation (KAM), geometrically necessary dislocations (GND) and elastic strains. Results indicate that the enhancement was attributed to the dynamic strain aging (DSA) effect above the upper temperature limit, where serration and jerky flow disappeared but hindrance of dislocations persisted. Due to the DSA effect, periods of increase and decrease in the total dislocations were observed during HT fatigue tests, and the fraction of screw dislocations increased continuously, caused by viscous movement of the screw dislocations. Furthermore, the increased fraction of screw dislocations resulted in a lower energy configuration, reducing slip traces on sample surfaces and preventing fatigue-crack initiation.

Engineering Screw Dislocations in Covalent Organic Frameworks

Engineering Screw Dislocations in Covalent Organic Frameworks

Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

Controlling the balance between strength and damage tolerance in high-entropy alloys (HEAs) is central to their application as structural materials. Materials discovery efforts for HEAs are therefore impeded by an incomplete understanding of the chemical factors governing this balance. Through first-principles calculations, this study explores factors governing intrinsic ductility of a crucial subset of HEAs—those with a body-centered cubic (bcc) crystal structure. Analyses of three sets of bcc HEAs comprising nine different compositions reveal that alloy chemistry profoundly influences screw dislocation core structure, dislocation vibrational properties, and intrinsic ductility parameters derived from unstable stacking fault and surface energies. Key features in the electronic structure are identified that correlate with these properties: the fraction of occupied bonding states and bimodality of the d-orbital density of states. The findings enhance the fundamental understanding of the origins of intrinsic ductility and establish an electronic structure–based framework for computationally accelerated materials discovery and design.