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Xufei Fang

Publications and source records attributed to Xufei Fang.

At least 19 recordsLinked to original sources
arXiv2026

Influence of dislocation density on the tribological response in oxides: case study on SrTiO3

Most ceramics suffer from brittle surface damage and cracking when small particles slide across the surface under low load. Microscratching tests are a useful technique to mimic this loading scenario while retaining the material's deformation history; however, the impact of pre-seeded dislocations, which can significantly facilitate plastic deformation, has not been explored in ceramics. Here, the influence of mechanically seeded dislocations on the microscratching response of oxides is investigated using a model perovskite, SrTiO3. First, various dislocation densities over four orders of magnitude are introduced via room-temperature cyclic Brinell indenter scratching. Subsequently, load-ramped microscratching tests are performed within the pristine and dislocation-seeded regions using a nominally 30 {\mu}m spherical diamond tip. On the reference pristine surface, we observe a clear transition from elastic to elasto-plastic deformation, followed by median/radial cracking at higher loads. In contrast, pre-seeded dislocations, accompanied by residual compressive stresses, suppress elastic deformation and lead to median/radial crack shortening and subsequent transition to a partial cone crack. The subsurface cracks are characterized by 3D Nano-CT. The changes in crack geometry, with and without dislocations, were described using the Lawn-Evans-Marshall and Lawn-Wiederhorn-Roberts models. These findings provide direct evidence of dislocation-regulated near-surface damage tolerance, with general applicability to other plastically deformable oxides.

cond-mat.mtrl-sci↗
arXiv2026

A solid-solution approach for room-temperature bulk plasticity in KTa1-xNbxO3

Dislocations are being engineered into perovskite oxides to harvest versatile functional properties. One major bottleneck, however, persists: perovskite oxides that can be engineered with dislocations, particularly via mechanical deformation at room temperature in bulk scale, have so far been limited to only three materials: SrTiO3 (2001, Brunner et al.), KNbO3 (2016, Mark et al.), and KTaO3 (2024, Fang & Zhang et al.). Here, we propose a simple and effective approach by using solid solution to significantly extend the range of materials. We showcase KTa1-xNbxO3 (0<x<1) perovskite oxides for their bulk plasticity at room temperature by constructing a closed-loop validation workflow that includes crystal growth, Brinell indentation, bulk compression, and transmission electron microscopy characterization. Our findings are expected to unlock the materials toolbox for dislocation-tuned functionality of perovskite oxides.

cond-mat.mtrl-sci↗
arXiv2026

Oxygen Vacancies at Dislocation Core Modulate Plasticity in Strontium Titanate

Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model material, we combine aberration-corrected scanning transmission electron microscopy and electron energy-loss spectroscopy with atomic-level molecular dynamics (MD) simulations to correlate the <110>{1-10} dislocation core structure, oxygen vacancy density, charge state, and mobility with each other. We find that the mechanically induced dislocation loops exhibit dissociated cores, whose oxygen vacancy density depends on the gliding distance: short loops are Ti-reduced and oxygen-deficient at the edge dislocation core, whereas longer loops remain close to stoichiometry in both the edge and screw components. MD simulations reveal that kink-assisted edge dislocation glide in SrTiO3 leaves oxygen-deficient trails behind, modulating the oxygen content inside the edge core. These results demonstrate that oxygen-vacancy evolution at the dislocation core intrinsically couples with plasticity in ionic crystals, suggesting a mechanism for oxygen vacancy-dependent dislocation mobility in plastically deformed oxides.

cond-mat.mtrl-sci↗
arXiv2026

Tritium as an Unambiguous Isotopic Tracer for Nanoscale Hydrogen Analysis by Atom Probe Tomography

Accurate nanoscale detection of hydrogen is essential for understanding hydrogen-related phenomena in materials, yet conventional deuterium tracing is often complicated by residual background hydrogen. This study evaluates tritium as an unambiguous isotopic marker for nanoscale hydrogen analysis in metals using atom probe tomography (APT). Titanium was selected for its ability to incorporate hydrogen isotopes, providing a suitable platform for tritium detection. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) and electron backscatter diffraction (EBSD) were performed prior to tritium charging to characterize the initial composition and microstructure. APT analysis in laser-mode before and after tritium charging, at three post-charging intervals, enables tracking of tritium incorporation over time. Thermal desorption analysis (TDA) confirmed the presence of tritium and complemented the SIMS measurements, highlighting the role of the surface oxide layer in modulating tritium release. This work serves as a fundamental benchmarking study for leveraging tritium and APT as a combined tool for understanding the nanoscale location of hydrogen in materials, being relevant for interpreting local processes related to e.g., hydrogen embrittlement.

cond-mat.mtrl-sci↗
arXiv2026

Tunable dislocations overcome mechano-functional tradeoff in perovskite oxides

Recent advancements in dislocation engineering are reshaping the traditional view towards ceramics being brittle. Here, we use KTaO3 (KTO), a perovskite oxide that is newly discovered with room-temperature bulk plasticity, and demonstrate that the seeded dislocations can effectively tune both mechanical and functional properties. We uncover a novel brittle-ductile-brittle (BDB) transition: low dislocation densities lead to brittle failure, intermediate densities (~10*14 m-2) enable superior ductility with strains over 20%, and high dislocation densities (~10*15 m-2) induce again brittle fracture. This dislocation density-dependent non-monotonic mechanical response challenges the traditional behavior of ceramics and offers new design opportunities. Furthermore, dislocation densities can monotonically decrease thermal conductivity, revealing a tradeoff between mechanical strength and functionality. The findings reveal a critical threshold of dislocation density in optimizing the performance of functional oxides, and provide a new framework for using dislocations to design advanced materials where mechanical durability and enhanced functionality are intertwined.

cond-mat.mtrl-sci↗
arXiv2025

A data-driven quest for room-temperature bulk plastically deformable ceramics

The growing number of ceramics exhibiting bulk plasticity at room temperature has renewed interest in revisiting plastic deformation and dislocation-mediated mechanical and functional properties in these materials. In this work, a data-driven approach is employed to identify the key parameters governing room-temperature bulk plasticity in ceramics. The model integrates an existing dataset of 55 ceramic materials, 38 plastically deformable and 17 brittle, and achieves accurate classification of bulk plasticity. The analysis reveals several key parameters essential for predicting bulk plasticity: i) Poisson's ratio and Pugh's ratio as macroscopic indicators reflecting the balance between shear and volumetric deformation resistance, and ii) Burgers vector, crystal structure and melting temperature as crystallographic descriptors associated with lattice geometry, slip resistance and thermal stability, and iii) Bader charge as a microscopic measure of bonding character. Together, these parameters define a multiscale descriptor space linking intrinsic materials properties to bulk room-temperature plasticity in ceramics, bridging the gap between empirical ductility criteria and atomistic mechanisms of dislocation-mediated plasticity. While preliminary, this study provides the first systematic, data-driven mapping of the governing factors of ceramic plasticity. The resulting framework establishes a foundation for unifying experimental and computational studies through shared datasets and descriptors, fostering collective progress toward understanding and designing intrinsically ductile ceramics.

cond-mat.mtrl-sci↗
arXiv2025

Scale-bridging dislocation plasticity in MgO at room temperature

Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective dislocation engineering. Here, we use MgO single crystals with mechanically seeded dislocation densities from about 10 to the power of 12 to about 10 to the power of 15 per square meter to investigate the mechanical behavior such as yield and fracture. Micro-pillar compression tests reveal a dislocation density dependent yield strength, mediated by the varying dominating dislocation mechanisms from nucleation to multiplication/motion. In situ TEM compression measurements highlight the dislocation-seeded samples can achieve a much-improved compressive plastic strain beyond about 70%, with a high yield strength of about 2.35 GPa (diameter of about 400 nm), indicating size effect. Complementary bulk compression tests, along with digital image correlation (DIC), demonstrate a consistent dislocation-mediated deformation and a notable size effect, with bulk samples exhibiting much reduced yield strength (about 120 MPa) compared to the nano-/micro-pillars. Using three-dimensional Discrete Dislocation Dynamics (3D-DDD) simulation, we further qualitatively analyze the collective dislocation activities (slip events) and work hardening during compression. This study provides new insights into dislocation-mediated plasticity in MgO, across different length scales, by systematically tuning dislocation density.

cond-mat.mtrl-sci↗
arXiv2025

Dislocation-point defect interaction on plasticity across the length scale in SrTiO3

Point defect engineering is widely used to tailor the electronic and transport properties of complex oxides, yet its influence on dislocation plasticity remains poorly understood. Here, we establish how donor (Nb) doping modifies dislocation nucleation, multiplication, and mobility in single-crystal SrTiO3 by bridging nano-, meso-, and macroscale deformation. Using a combinatorial approach involving nanoindentation, cyclic Brinell indentation, and bulk uniaxial compression, we show that 0.5 wt% Nb doping consistently suppresses room-temperature plasticity. Nanoindentation reveals increased pop-in stresses, increased lattice friction stress, and reduced creep rates, indicating inhibited dislocation nucleation and motion with Nb doping. Mesoscale Brinell indentation exhibits discrete, widely spaced slip traces reflecting more difficult dislocation multiplication. Bulk uniaxial compression confirms ~50% higher yield stress in Nb-doped (0.5 wt%) SrTiO3 samples. Comparison with Fe-doped SrTiO3 (equivalent doping concentration) isolates the role of defect chemistry: oxygen vacancies promote incipient plasticity, whereas Sr vacancies dominate in Nb-doped SrTiO3, strongly hindering dislocation motion. This length-scale bridging approach consistently reveals suppressed dislocation nucleation, multiplication, and motion in the 0.5 wt% Nb-doped samples. These insights underline the importance of dislocation-defect chemistry on the mechanical behavior of functional oxides.

cond-mat.mtrl-sci↗
arXiv2025

Dislocation response to electric fields in strontium titanate: A mesoscale indentation study

Dislocations in perovskite oxides have drawn increasing research interest due to their potential of tuning functional properties of electroceramics. Open questions remain regarding the behavior of dislocations concerning their stability under strong externally applied electric fields. In this study, we investigate the dielectric breakdown strength of nominally undoped SrTiO3 crystals after the introduction of high-density dislocations. The dislocation-rich samples are prepared using the Brinell scratching method, and they consistently exhibit lower dielectric breakdown strength as well as a larger scatter in the breakdown probability. We also study the impact of electric field on the introduction and movement of dislocations in SrTiO3 crystals using Brinell indentation coupled with an electric field of 2 kV/mm. No changes on the dislocation plastic zone size, depth, and dislocation distribution are observed under this electric field. Based on the charge state of the dislocations in SrTiO3 as well as the electrical and thermal conductivity modified by dislocations, we discuss the forces induced by the electric field to act on the dislocations to underline the possible mechanisms for such dislocation behavior.

cond-mat.mtrl-sci↗
arXiv2025

Dislocation interaction with a tilt low angle grain boundary in bi-crystal SrTiO3

For potentially wider applications of ceramics with dislocation-tuned mechanical and functional properties, it is pertinent to achieve dislocation engineering in polycrystalline ceramics. However, grain boundaries (GBs) in general are effective barriers for dislocation glide and often result in crack formation when plastic deformation in ceramics is attempted at room temperature. To develop strategies for crack suppression, it is critical to understand the fundamental processes for dislocation-GB interaction. For this purpose, we adopt here a model system of bi-crystal SrTiO3 with a 4{\deg} tilt GB, which consists of an array of edge dislocations. Room-temperature Brinell indentation was used to generate a plastic zone at the mesoscale without crack formation, allowing for direct assessment of GB-dislocation interaction in bulk samples. Together with dislocation etch pits imaging and transmission electron microscopy analysis, we observe dislocation pileup, storage, and transmission across the low-angle tilt GB. Our experimental observations reveal new insight into dislocation-GB interaction at room temperature at the mesoscale.

cond-mat.mtrl-sci↗
arXiv2025

Toughening beta-Ga2O3 via mechanically seeded dislocations

\b{eta}-Ga2O3 is a promising candidate for next-generation semiconductors, but is limited by its intrinsic brittleness, which hinders its application in flexible electronics and high-precision devices. This study explores a new approach to improving the damage tolerance of (001)-oriented \b{eta}-Ga2O3 by introducing mechanically seeded dislocations via surface scratching. By applying a Brinell indenter to scratch the surface along the [100] direction, we effectively generate edge-type dislocations belonging to the (011)[01-1] and/or (0-11)[011] slip systems within a mesoscale wear track. Through a combination of nanoindentation tests, surface morphology analysis, and microstructural characterization using scanning electron microscopy (SEM) and transmission electron microscopy (TEM), we reveal that the introduction of dislocations significantly mitigates the formation of cleavage cracks during indentation, in contrast to that observed in as-received \b{eta}-Ga2O3. The mechanically seeded dislocations in the subsurface layers play an important role in preventing brittle fracture by facilitating stable plastic deformation.

cond-mat.mtrl-sci↗
arXiv2025

Stable crack propagation in dislocation-engineered oxide visualized by double cleavage drilled compression test

Understanding crack tip - dislocation interaction is critical for improving the fracture resistance of semi-brittle materials like room-temperature plastically deformable ceramics. Here, we use a modified double cleavage drilled compression (DCDC) specimen geometry, which facilitates stable crack propagation, to achieve in situ observation of crack tip - dislocation interaction. MgO specimens, furnished with dislocation-rich barriers, were employed to study how dislocations influence crack propagation. Crack progression was clearly observed to decelerate within dislocation-rich regions, slowing to 15% of its velocity as compared to the pristine crystal. Upon exiting these regions, cracks reaccelerated until reaching the next dislocation-rich barrier. Coupled phase field and crystal plasticity modeling replicates the experimental observations and provides mechanistic insight into crack tip - dislocation interactions. The aligned experiment and simulation results underscore the robustness of the technique and its potential to inform the design of more fracture-resistant ceramics via dislocations.

cond-mat.mtrl-sci↗
arXiv2025

Dislocation-enhanced piezoelectric catalysis of KNbO3 crystal for water splitting

Dislocations in oxides with ionic/covalent bonding hold the potential of harnessing versatile functionalities. Here, high-density dislocations in a large plastic zone in potassium niobate (KNbO3) crystals are mechanically introduced by room-temperature cyclic scratching to enhance piezocatalytic hydrogen production. Unlike conventional energy-intensive, time-consuming deformation at high temperature, this approach merits efficient dislocation engineering. These dislocations induce local strain and modify the electronic environment, thereby improving surface reactivity and charge separation, which are critical for piezocatalysis. This proof-of-concept offers a practical and sustainable alternative for functionalizing piezoelectric ceramics. Our findings demonstrate that surface-engineered dislocations can effectively improve the piezocatalysis, paving the way for efficient and scalable piezocatalytic applications.

cond-mat.mtrl-sci↗
arXiv2025

Dislocation Engineering: A New Key to Enhancing Ceramic Performances

Dislocations are line defects in crystalline solids and often exert a significant influence on the mechanical properties of metals. Recently, there has been a growing interest in using dislocations in ceramics to enhance materials performance. However, dislocation engineering has frequently been deemed uncommon in ceramics owing to the brittle nature of ceramics. Contradicting this conventional view, various approaches have been used to introduce dislocations into ceramic materials without crack formation, thereby paving the way for controlled ceramics performance. However, the influence of dislocations on functional properties is equally complicated owing to the intricate structure of ceramic materials. Furthermore, despite numerous experiments and simulations investigating dislocation-controlled properties in ceramics, comprehensive reviews summarizing the effects of dislocations on ceramics are still lacking. This review focuses on some representative dislocation-controlled properties of ceramic materials, including mechanical and some key functional properties, such as transport, ferroelectricity, thermal conductivity, and superconducting properties. A brief integration of dislocations in ceramic is anticipated to offer new insights for the advancement of dislocation engineering across various disciplines.

cond-mat.mtrl-sci↗
arXiv2025

Hydrogen response to high-density dislocations in bulk perovskite oxide SrTiO3

Hydrogen plays an increasingly important role in green energy technologies. For instance, proton-conducting oxides with high performance for fuel cell components or electrolysers need to be developed. However, this requires a fundamental understanding of hydrogen-defects interactions. While point defects and grain boundaries in oxides have been extensively studied, the role of dislocations as line defects remains less understood, primarily due to the challenge for effective dislocation engineering in brittle oxides. In this work, we demonstrate the impact of dislocations in bulk single-crystal perovskite oxide SrTiO3 on hydrogen uptake and diffusion using deuterium as tracer. Dislocations with a high density up to ~10 to the power of 14 per square meter were mechanically introduced at room temperature. Exposing this dislocation-rich and the reference regions (with a dislocation density of ~10 to the power of 10 per square meter) to deuterium at 400 {\deg}C for 1h, followed by secondary ion mass spectrometry measurements, we observed a ~100 times increase in deuterium incorporation in the dislocation-rich region. The result suggests that dislocations in oxides can act as an effective reservoir for deuterium. This proof-of-concept brings new insights into the emerging hydrogen-dislocation interactions in functional oxides.

cond-mat.mtrl-sci↗
arXiv2025

Room-temperature dislocation plasticity in ceramics: Methods, Materials, and Mechanisms

Dislocation-mediated plastic deformation in ceramic materials has sparked renewed research interest due to the technological potential of dislocations. Despite the long research history of dislocations as one-dimensional lattice defects in crystalline solids, the understanding of plastically deformable ceramics at room temperature seems lacking. The conventional view holds that ceramics are brittle, difficult to deform at room temperature and exhibit no dislocation plasticity except in small-scale testing such as nanoindentation and nano-micropillar compression. In this review, we attempt to gather the evidence and reports of room-temperature dislocation plasticity in ceramics beyond the nano-/microscale, with a focus on meso-macroscale plasticity. First, we present a mechanical deformation toolbox covering various experimental approaches for assessing the dislocation plasticity, with a focus on bulk plasticity. Second, we provide a materials toolbox listing 44 ceramic compounds that have been reported to exhibit dislocation plasticity at meso-/macroscale under ambient conditions. Finally, we discuss the mechanics of dislocations in ceramics, aiming to establish a foundation for predicting and discovering additional ceramics capable of room-temperature plastic deformation, thereby advancing the development of prospective dislocation-based technologies.

cond-mat.mtrl-sci↗
arXiv2025

Impact of dislocation densities on the microscale strength of single-crystal strontium titanate

Dislocations in ceramics at room temperature are attracting increasing research interest. Dislocations may bring a new perspective for tuning physical and mechanical properties in advanced ceramics. Here, we investigate the dislocation density dependent micromechanical properties of single-crystal SrTiO3 by tuning the dislocation densities (from ~10 to the power of 10 per square meter up to ~10 to the power of 14 per square meter). Using micropillar compression tests, we find the samples exhibit a transition from brittle fracture (if no dislocation is present in the pillars) to plastic yield (with pre-engineered dislocations in the pillars). While within the regime of plastic deformation, the yield strength and plastic flow behavior exhibit a strong dependence on the dislocation density. The yield strength first decreases and then increases with the increase of dislocation densities. Detailed examination via post-mortem transmission electron microscopy reveals a complex evolution of dislocation structure, highlighting the critical role played by dislocations in regulating the brittle/ductile behavior in SrTiO3 at room temperature. Our findings shed new light on dislocation-mediated mechanical properties in ceramics and may provide designing guidelines for the prospective dislocation-based devices.

cond-mat.mtrl-sci↗