Dislocation Core Research Articles

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.

The hierarchical energy landscape of edge dislocation glide in refractory high-entropy alloys

Refractory high-entropy alloys (RHEAs) are considered as potential candidates for high-temperature applications, with the glide resistance of edge dislocations being a crucial factor in determining the high-temperature strength. However, the solid-solution strengthening mechanism of edge dislocations in RHEAs is not fully understood. The existing Labusch-type models mainly focus on the long-range interaction of solute atoms with the dislocation stress field, while there is little attention paid to the short-range interaction in the dislocation core region. Here, we conduct carefully designed atomic simulations to decouple the long-range and short-range interactions in a typical RHEA, NbMoTaW. Furthermore, the total change in solute-dislocation interaction energy is decomposed, and a hierarchical energy landscape is revealed, demonstrating that the short-range interaction at the core region gains more importance in the solid-solution strengthening of edge dislocations in NbMoTaW. Then, we determine the Larkin length, which signifies the transition from size-dependent to size-independent dislocation behavior. The activation barrier extracted from the simulation with the dislocation length above the Larkin length is incorporated into the crystal plasticity model, and the high-temperature yield strength is well predicted by the strengthening from edge dislocations. Our work provides deep insight into the solid-solution strengthening mechanism in random solution solids, elucidating the importance of the local atomic configuration around the dislocation core.

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.

A complex stress-induced dislocation core reconstruction of an edge dislocation on the first pyramidal plane in magnesium and its abnormal dislocation mobility

The effect of the complex stress on the mobility of an edge dislocation on the first pyramidal plane in magnesium is investigated through molecular dynamic simulation (MDs). A novel dislocation with greatly improved mobility is obtained by applying the combined compressive normal stress and shear. The Peierls stress of the new dislocation is reduced to less than a tenth of the original and the mobility factor increases almost twice. Based on the analyses of atomic configuration and the energy barrier of vacancy formation, the mobility improvement is ascribed to the dislocation core reconstruction and its related dissociation. These new findings are also validated in other HCP metals e.g. Ti and Zr.

First-principles calculations on dislocations in MgO

ABSTRACT While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy over whether edge or screw dislocations glide more easily. In this study, we directly model the atomic structures of the dislocation cores in MgO based on the first-principles calculations and estimate the Peierls stresses. Our results reveal that the screw dislocation on the primary slip system exhibits a smaller Peierls stress than the edge dislocation. The tendency is not consistent with metals, but rather with TiN, suggesting a characteristic inherent to rock-salt type materials.

Coupling Phase Field Crystal and Field Dislocation Mechanics for a consistent description of dislocation structure and elasticity

This work addresses differences in predicted elastic fields created by dislocations either by the Phase Field Crystal (PFC) model, or by static Field Dislocation Mechanics (FDM). The PFC order parameter describes the topological content of the lattice, but it fails to correctly capture the elastic distortion. In contrast, static FDM correctly captures the latter but requires input about defect cores. The case of a dislocation dipole in two dimensional, isotropic, elastic medium is studied, and a weak coupling is introduced between the two models. The PFC model produces compact and stable dislocation cores, free of any singularity, i.e., diffuse. The PFC predicted dislocation density field (a measure of the topological defect content) is used as the source (input) for the static FDM problem. This coupling allows a critical analysis of the relative role played by configurational (from PFC) and elastic (from static FDM) fields in the theory, and of the consequences of the lack of elastic relaxation in the diffusive evolution of the PFC order parameter.

Mobility of dislocations in carbon nanotube bundles

Horizontally aligned carbon nanotubes (CNTs) have a unique combination of mechanical and physical properties and find numerous applications. The shear deformation of a horizontally aligned CNT bundle is studied under plane-strain conditions using the method of molecular dynamics. The CNTs in the bundle are not perfectly packed, and it is important to see how defects alter the mechanisms of their deformation under applied load. The defects in the form of edge dislocations are introduced into the bundle. It is found that the dislocation core structure depends on the CNT diameter, as the deformability of the CNT cross section increases with the diameter. Different deformation mechanisms (dislocation sliding or cracking) are revealed in the bundles with CNTs of different diameters. The results presented describe how the dislocation core structure affects the dislocation mobility in CNT bundles and the mechanisms of their deformation.

The effect of stress gradient on the formation of topologically close packed phases in a Ni-based single crystal superalloy at 1050 °C

The formation of topologically close packed (TCP) phases is detrimental to the mechanical properties of Ni-based single crystal (SX) superalloys, which are used in harsh environments with high temperature and gradient stress caused by centrifugal force during service. In order to study the precipitation behavior of TCP phases in coupling with temperature and stress gradient, a third generation Ni-based SX superalloy is selected to conduct force holding experiments at 1050 °C for 8 hours. Stress gradient can be realized under constant load by designing tensile samples with cross-sectional area continuously changed. The results indicate that the area fraction of TCP phases varies at different positions of the sample, where the effective tensile stress is different. The area fraction of TCP phases decreases at the thinner region of the sample, which means that the amount of TCP phases decreases as applied stress increases. At the thinnest position, where the stress is estimated to be 400 MPa, almost no TCP was observed. The inhibition of stress on the formation of TCP phase may be due to the reduction of Re concentration in the γ matrix, because of the segregation of Re at γ/γ′ phase interfacial dislocation cores and the dissolving of γ′ phase.

Void and helium bubble interactions with dislocations in an FCC stainless steel alloy: anomalous hardening and cavity cross-slip locking

The critical stress for cutting of a void and He bubble (generically referred to as a cavity) by edge and screw dislocations has been determined for FCC Fe0.70Cr0.20Ni0.10—close to 300-series stainless steel—over a range of cavity spacings, diameters, pressures, and glide plane positions. The results exhibit anomalous trends with spacing, diameter, and pressure when compared with classical theories for obstacle hardening. These anomalies are attributed to elastic anisotropy and the wide extended dislocation core in low stacking fault energy metals, indicating that caution must be exercised when using perfect dislocations in isotropic solids to study void and bubble hardening. In many simulations with screw dislocations, cross-slip was observed at the void/bubble surface, leading to an additional contribution to strengthening. We refer to this phenomenon as cavity cross-slip locking, and argue that it may be an important contributor to void and bubble hardening.

Effect of cooling rate on the precipitation characteristics and growth mechanism of Bi3Ni in liquid lead‑bismuth eutectic

Austenitic stainless steel is a promising candidate structural material for direct contact components with lead‑bismuth eutectic (LBE) in lead-cooled fast reactor (LFR). However, the preferential dissolution of Ni from austenitic steels at low oxygen concentrations will lead to the precipitation of Ni-containing phases in the low-temperature parts of reactors, which has a risk of pipe clogging. In this paper, three samples, comprising one extracted from a corrosion tank after prolonged operation and two prepared, respectively, by quenching in liquid nitrogen and cooling in the furnace, were obtained to investigate the effect of cooling rate on the precipitation characteristics and growth mechanism of Bi3Ni that forms by the reaction of dissolved Ni and Bi in LBE. The results showed that rod-like Bi3Ni was found in all three Ni-containing LBE samples. As the cooling rate increased, the width of Bi3Ni decreased. The Bi3Ni in all three samples displayed a pseudo-hexagonal prismatic shape and had a typical faceted growth character; the cooling rate had no effect on the morphology of them. The crystallographic analysis showed that the growth axis of Bi3Ni was in the 〈010〉 direction, and the prism planes were composed of {001} and {101}. In addition, the precipitation of Bi3Ni inevitably increased the content of Pb7Bi3, which would in turn enhance the volumetric expansion of solid LBE samples. For the growth mechanism, Bi3Ni phases were controlled by the screw dislocation mechanism, with the step growth rate of the dislocation core being greater than that of the outer edges. Given the low cooling rate and low Ni content in the LBE coolant of reactors, the precipitation of Bi3Ni with a rod-like morphology seems to be inevitable.

Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion

The activation of prismatic slip in Mg and its alloys can be beneficial for deformation and forming. Experiments show that addition of Zn and Al solutes have a softening effect at/below room temperature, attributed to solutes facilitating basal-prism-basal cross-slip of prismatic screw dislocations, but a strengthening effect with increasing temperature. Here, the dynamic strain aging mechanism of cross-core diffusion within the prismatic edge dislocation is investigated as a possible mechanism for the strengthening at higher temperatures. First-principles calculations provide the required information on solute/dislocation interaction energies and vacancy-mediated solute migration barriers for Zn solutes around the dislocation core. Results for Mg–0.0045Zn show that cross-core diffusion notably increases the stress for prismatic edge dislocation glide but that the strengthening remains roughly 30% of the experimental strength. Other possible strengthening mechanisms of (i) solute drag of the prism edge dislocation and (ii) solute interactions and/or diffusion within the prismatic screw core, are then briefly discussed with some quantitative assessments pointing toward areas for future study.

Intrinsic Grain Boundary Structure and Enhanced Defect States in Air-Sensitive Polycrystalline 1T'-WTe2 Monolayer.

Monolayer WTe2 has attracted significant attention for its unconventional superconductivity and topological edge states. However, its air sensitivity poses challenges for studying intrinsic defect structures. This study addresses this issue using a custom-built inert gas interconnected system, and investigate the intrinsic grain boundary (GB) structures of monolayer polycrystalline 1T' WTe2 grown by nucleation-controlled chemical vapor deposition (CVD) method. These findings reveal that GBs in this system are predominantly governed by W-Te rhombi with saturated coordination, resulting in three specific GB prototypes without dislocation cores. The GBs exhibit anisotropic orientations influenced by kinks formed from these fundamental units, which in turn affect the distribution of grains in various shapes within polycrystalline flakes. Scanning tunneling microscopy/spectroscopy (STM/S) analysis further reveals metallic states along the intrinsic 120° twin grain boundary (TGB), consistent with computed band structures. This systematic exploration of GBs in air-sensitive 1T' WTe2 monolayers provides valuable insights into emerging GB-related phenomena.

Hydrogen isotope population near dislocations in zirconium from molecular dynamics

Performance of zirconium tritides used for hydrogen isotope storage is significantly changed under reactor environments. This can be attributed to the formation of various radiation-induced dislocations. To help gain insight, molecular dynamics simulations have been employed to investigate hydrogen isotope population in zirconium containing different types of edge dislocations. Our studies reveal that hydrogen isotope concentration is highest near the tensile side of dislocation cores and varies based on dislocation type. This increase in hydrogen isotope concentration can be explained by the Boltzmann equation based on calculations using swelling volume and pressure field, with significantly reduced computational cost. Strikingly, because hydrogen isotope in the compressive regions of dislocations is depleted, the overall hydrogen isotope content is found to be unchanged by dislocation formation. These results counter the previous view that the dislocation trapping effect increases hydrogen isotope solubility and provide an understanding of changes in hydrogen isotope pressure under reactor conditions. By elucidating the impact of dislocations on hydrogen isotope storage performance, this research offers insights for optimizing zirconium tritides in nuclear applications. and contributes to the advancement of hydrogen isotope storage materials.

The Effects of Edge Dislocations on The Corrosion Behavior of Pure Iron in Liquid Lead-Bismuth Eutectic: A Molecular Dynamics Study

The effect of liquid lead–bismuth eutectic (LBE) on the corrosion evolution of iron-based materials with varying densities of edge dislocation defects was studied. Molecular dynamics simulations were conducted at temperatures ranging from 823 K to 1173 K, and the process of penetration of Pb and Bi atoms at the dislocation core was analyzed. The results indicated that Fe atoms near the dislocation core have the lowest substitution energy (−4.79 eV/atom), making them more likely to be replaced by Pb and Bi atoms. Moreover, it was found that the increase in dislocation density did not result in a high penetration depth of LBE atoms, attributed to the interaction of dislocations. These findings provide crucial insights into the LBE corrosion mechanism in iron-based materials with dislocation defects.

Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core

Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core

Fracture mechanisms and suppressed temperature effects of YBCO superconducting materials dominated by grain boundaries

YBa2Cu3O7-δ (YBCO) superconducting materials are typical polycrystalline materials, and the presence of intrinsic grain boundaries (GBs) is the main reason that affects superconductivity, in which high-angle GBs lead to low critical current density. There is no doubt that GBs also play an important role in the mechanical properties and fracture mechanisms of YBCO superconducting materials. In this work, the uniaxial tensile molecular simulations have been performed to investigate the fracture mechanisms of YBCO superconducting materials dominated by different types of GBs. The (100) single crystal and (110) twinning boundary models have been employed as comparative references. The results show that the low-angle GBs of YBCO consist of discontinuous dislocation cores, while the high-angle GBs are composed of a series of structural unit arrangements. Meanwhile, Young's modulus and ultimate tensile strength of YBCO can be enhanced by twin boundaries, while the other GBs have different effects on Young's modulus and ultimate tensile strength. In addition, the expansion of dislocation cores and the deformation of characteristic structural units are the main fracture mechanisms. More significantly, a novel temperature effect has been found to be significantly suppressed under the high-angle GBs. These findings not only provide a deep understanding of the GB structures, but may also provide guidance for modulating the mechanical properties of YBCO superconducting materials.

Atomistic to continuum mechanics description of crystal defects with dislocation density fields: Application to dislocations and grain boundaries

The atomic structure of crystal defects such as dislocations, grain or phase boundaries, control these defects’ properties: their mobility, ability to cross-slip, or solute segregation. These crystal defects can be conveniently studied by atomistic simulations and one then needs to transfer relevant information at the upper scale to model microstructures containing a large number of defects, e.g., a polycrystal. Here, we propose an atomistic to continuum mechanics crossover method that (i) represents the atomic structure of dislocations cores by an appropriate Nye dislocation density tensor field and (ii), captures quantitatively the short and long range mechanical fields of defects. For (i), we propose a modified and improved interpolation method based on the original work by Hartley and Mishin. For (ii), we use a field dislocation mechanics framework that rigorously calculates/evaluates the mechanical fields associated with any Nye dislocation density distribution. The transfer method relies on molecular static calculations using two energetic models — ab-initio for screw dislocation core simulations in tungsten, and EAM potential for low and large angle grain boundaries in copper. Our findings demonstrate the effectiveness of the proposed approach in reconstructing the Burgers vector, and continuous strain and rotation fields. The framework is further applied to analyze the elastic interactions between extrinsic edge dislocations and a low angle grain boundary in copper.

Distorted dislocation cores and asymmetric glide resistances in titanium

The determination of Critical Resolved Shear Stress (CRSS) in titanium for basal, prismatic, and pyramidal slip-planes without empirical constants is presented by combining Density Functional Theory (DFT) and anisotropic elasticity. A new mechanism leading to tension-compression (T-C) asymmetry in the CRSS levels has been revealed for the first time. The conditions for this asymmetry are established, involving a complex interplay between the dislocation core-structure and core-advance behavior. The three conditions for T-C asymmetry that need to be simultaneously satisfied can be summarized as: (1) a medium stacking fault width, d, (3<d/bF<10, where bF is the magnitude of the Burgers vector of the full dislocation), (2) an asymmetric core-structure of the extended dislocation (ξ1≠ξ2, where ξ1 and ξ2 are the core-widths of the first and second partials, respectively), and (3) intermittent motion of the partials (Δd/bF≠0, where Δd is the magnitude of fluctuation in stacking fault width during intermittent motion). Pyramidal-slip in titanium satisfies all three conditions, resulting in significant T-C asymmetry. The CRSS theory considers a Wigner-Seitz (W-S) cell based domain area assigned to each lattice site for the calculations of core-energies accurately capturing the slip-plane lattice. The W-S based approach is essential due to the lower symmetry of the HCP crystal circumventing potential errors associated with the one-dimensional atomic-row approximation. Dislocation core structures are obtained for all the slip-systems in titanium showing significant distortion of the disregistry profile governing the core-advance behavior. The CRSS values predicted from the theory show agreement with the experimental CRSS levels reported in the literature.

Synergistic influence of dislocations and helium cluster on hydrogen atom in tungsten

Dislocations are common line defects in the preparation and irradiation processes of tungsten (W), and they can serve as trapping sites for hydrogen (H) and helium (He) atoms. Existing studies have indicated that dislocations preferentially capture He atoms to form dislocation-He cluster structures. The focus of this study was on the effects of this new structure on the trapped and diffusion behavior of H atoms using molecular dynamics (MD) method. The study considered the number of He atoms from 1 to 150, and they were classified as small He cluster and large He cluster. By calculating the binding energy, the study revealed that the capture strength is positively correlated with the He clusters’ size. However, it is negatively correlated with the distance from the dislocation core and the captured H atoms’ number. This study output the stable configurations to analyze the growth patterns of He cluster in dislocations, and it was observed that the interstitial atoms caused by trap mutation preferentially aggregate into dislocation loops due to the dislocation core structure. Moreover, the study investigated the diffusion behavior of H atoms around the dislocation-He cluster structure at 600 K within 1 ns. The hydrogen atoms tend to migrate towards the He cluster and distribute around it uniformly. The distribution range narrows with the helium cluster's size, and the distribution pattern depends on the dislocations’ type. This demonstrated the formation of dislocation-He cluster structure, promoting the increased H retention.

Microstructure Evolution and Fretting Wear Mechanisms of Steels Undergoing Oscillatory Sliding Contact in Dry Atmosphere.

Variations in the microstructure and the dominant fretting wear mechanisms of carbon steel alloy in oscillatory sliding contact against stainless steel in a dry atmosphere were evaluated by various mechanical testing and microanalytical methods. These included scanning electron microscopy and energy dispersive spectrometry with corresponding elemental maps of the wear tracks, in conjunction with cross-sectional transmission electron microscopy of samples prepared by focused ion beam machining to assess subsurface and through-thickness changes in microstructure, all as a function of applied load and sliding time. Heavily dislocated layered microstructures were observed below the wear tracks to vary with both the load and sliding time. During the accumulation of fretting cycles, the subsurface microstructure evolved into stable dislocation cells with cell walls aligned parallel to the surface and the sliding direction. The thickness of the damaged subsurface region increased with the load, consistent with the depth distribution of the maximum shear stress. The primary surface oxide evolved as Fe2O3 and Fe3O4 with increasing sliding time, leading to the formation of a uniform oxide scale at the sliding surface. It is possible that the development of the dislocation cell structure in the subsurface also enhanced oxidation by pipe diffusion along dislocation cores. The results of this study reveal complex phase changes affecting the wear resistance of steels undergoing fretting wear, which involve a synergy between oxidative wear, crack initiation, and crack growth along dislocation cell walls due to the high strains accumulating under high loads and/or prolonged surface sliding.