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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Molecular dynamics simulations of radiation response of $\mathrm{LiAlO_2}$ and $\mathrm{LiAl_5O_8}$

Here, we report the findings of a computational investigation of defect production and migration in two lithium aluminate ceramics: LiAlO 2 and LiAl 5 O 8 . Although the first ceramic, LiAlO 2 has been widely investigated computationally, especially via molecular dynamics (MD), there have been no MD studies done on LiAl 5 O 8 up to date, due to the lack of interatomic potentials for this system. This work implemented an existing set of Li-Al-O coulombic and Buckingham potential parameters for the LiAl 5 O 8 system from the literature, followed by validating it based on experimental values of density, crystallinity, bond lengths and melting point. The Li + diffusion in the two ceramics was examined and was found to be one order of magnitude slower in LiAl 5 O 8 (D 0 = 3.17 x 10 -11 m 2 /s) as compared to that in LiAlO 2 (D 0 = 4.02 x 10 -10 m 2 /s) at 600 K. The lithium vacancy migration barrier of 4.15 eV in LiAl 5 O 8 was more than three times that in LiAlO 2 (1.31 eV) possibly due to stronger ordering in the Li-O 6 octahedra of LiAl 5 O 8 than in Li-O 4 tetrahedra of LiAlO 2 . The Li displacement threshold energy (E d ) in LiAl 5 O 8 was found to have a median value of 68 eV which is much higher than that in LiAlO 2 (40 eV). The greater E d for Li signifies a lower likelihood for defect formation and clustering and thus lower tendency for amorphization in LiAl 5 O 8 . The presented results show the difference in defect dynamics in the two ceramics that may help us understand the susceptibility of the two ceramics to amorphization caused by irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2012

STEM-EELS imaging of complex oxides and interfaces

The success of the correction of spherical aberration in the electron microscope has revolutionized our views of oxides. This is a very important class of materials that poses an exciting promise towards future applications of some of the most intriguing phenomena in condensed matter physics: colossal magnetoresistance, colossal ionic conductivity, high Tc superconductivity, ferroelectricity, etc. Understanding the physics underlying such phenomena, especially in low dimensional systems (thin films, interfaces, nanowires, nanoparticles, etc), relies on the availability of techniques capable of looking at these systems in real space and with atomic resolution and even beyond: in many cases the system properties depend on minuscule amounts of minuscule point defects that alter the materials properties dramatically. Atomic resolution spectroscopy in the aberration corrected electron microscope is one of the most powerful techniques available to materials scientists today. This article will briefly review some state-of-the-art applications of these techniques to oxide materials: from atomic resolution elemental mapping and single atom imaging to applications to real systems including oxide interfaces and mapping of physical properties such as the spin state of magnetic atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic energy loss and ion velocity correlation effects in track production in swift-ion-irradiated LiNbO3: A quantitative assessment between structural damage morphology and energy deposition

The primary motivation for studying how irradiation modifies the structures and properties of solid materials involves the understanding of undesirable phenomena, including irradiation-induced degradation of components in nuclear reactors and space exploration, and beneficial applications, including material performance tailoring through ion beam modification and defect engineering. In this work, the formation mechanism of latent tracks with different damage morphologies in LiNbO 3 crystals under 0.09–6.17 MeV/u ion irradiation with an electronic energy loss from 2.6–13.2 keV/nm is analyzed by experimental characterizations and numerical calculations. Irradiation-induced damage is preliminarily evaluated via the prism coupling technique to analyze the correlation between the dark-mode spectra and energy loss profiles of irradiated regions. Under the irradiation conditions of different ion velocities and electronic energy losses, different damage morphologies, from individual spherical defects to discontinuous and continuous tracks, are experimentally characterized. During ion penetration process, the ion velocity determines the spatiotemporal distribution of deposited irradiation energy induced by electronic energy loss, meaning that the two essential factors including electronic energy loss and ion velocity co-affect the track damage. The inelastic thermal spike model is used to numerically calculate the spatiotemporal evolutions of energy deposition and the corresponding atomic temperature under different irradiation conditions, and a quantitative relationship is proposed by comparison with corresponding experimentally observed track damage morphologies. Additionally, the obtained quantitative relationship between irradiation conditions and track damage provides deep insight and guidance for understanding the damage behavior of crystal materials in extreme radiation environments and selecting irradiation parameters, including ion species and energies, for ion beam technique application in atomic-level defect manipulation, material modification, and micro/nanofabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Patterning approach for detecting defect in device manufacturing

Compact handheld devices which were a dream in the past are now a reality; this has been enabled by miniaturization of circuit architectures including power devices. Scaling down of the design feature sizes does come with a price with an increase in systematic defects during chip manufacturing. There are generally two methods of inline defect detection adopted to monitor the semiconductor device fabrication—optical inspection and electron beam inspection. The optical inspection uses ultra-violet and deep ultra-violet (UV/DUV) light to find patterning defects on the wafer. While the electron-beam inspection uses electron charge and discharge measurement to find electrical connection defects, both are a costly procedure in terms of resources and time. The physical limit of feature resolution of the optical source is now making the defect inspection job difficult in miniaturized application specific integrated circuit (ASIC). This study is designed to test the patterning optimization approach on both inspection platforms. Using hotspot analysis weak locations are identified in the full chip design, and then they are verified in the inline wafer inspection. The criterion for hot-spot determination is also discussed in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Theoretical design and discovery of the most-promising, previously overlooked hybrid perovskite compounds

The material class of hybrid organic-inorganic perovskites (AMX3) has risen rapidly from a virtually unknown material in photovoltaic applications a short 8-years ago into 20-23% efficient thin-film solar cell devices. As promising as this class of materials is, however, there are limitations associated with its poor long-term stability, non-optimal band gap, and the presence of toxic Pb atom on the metalloid site. An Edisonian laboratory exploration (i.e., growth + characterization) via trial-and-error processes of all other candidate materials, is unpractical. Our approach uses high speed computational design and discovery to screen the ‘best of class” candidates based upon optimal functionalities.

14 SOLAR ENERGY↗
DOE OSTI2024

Crystallization and assembly at interfaces: Celebrating the achievements of a vibrant research community

Crystallization is one of the cornerstones of modern materials science and engineering and plays a critical role in industries ranging from petroleum derivative manufacturing to microstructural engineering of structural materials and the defect-free growth of silicon single crystals for integrated chip technology. Also, in the realm of environmental and biological processes, the mineralization of diverse compounds has shaped the vast array of ecosystems we observe today. Conversely, understanding the crystallization and assembly of building blocks of various sizes at interfaces has broader impacts on materials synthesis, performance of energy storage devices, optimized processing conditions, and more.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Unconventional Defects in a Quasi-One-Dimensional KMn 6 Bi 5

Quasi-one-dimensional (Q1D) structures comprising a compact array of indefinitely long 1D nanowires (NWs) are scarce, especially in a bulk device-scale showing metallic and semiconducting behaviors along different axes. Unlike plentiful observations of nature of defects in three-/two -dimensional materials, there is a notable paucity of such reports in Q1D. Herein we present unconventional motific defects and their properties in a bulk Q1D KMn 6 Bi 5 crystal, in which an individual NW motif acts as one body. We discovered motific inter- and intra-NW defects, such that a linear set of 1D motifs are displaced. Stress generates two domains with altered inter-NW spacings and a Bi–Mn solid solution grain, leading to a local bulk plasmon shift due to NW array reconfiguration as well as atomic rearrangement. The observation of such exotic defects and associated phenomena in this Q1D may provide guidance on overall defect mechanism in other Q1D systems and their collective anisotropic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Investigation on Physical Properties of Sn-Modified Cubic Cu{sub 2}O Nanostructures

Cubic Cu{sub 2−x} Sn{sub x}O (0 ≤ x ≤ 0.4) nanostructures have been developed with the solvothermal method. X-ray diffraction data analysis confirms the formation of a pristine Cu{sub 2}O phase below x=0.3 Sn{sup 2+} substitution, and SnO-related phases appear in 0.3 substitute sample indicating phase segregation starts at x≥0.3. The magnetization versus applied field (M − H) curves have been determined using a vibrating sample magnetometer at 300 K which reveals that ferromagnetic behavior of synthesized nanomaterials is reliant on the substituent concentration and enhanced gradually with its addition in the material. Photoluminescence spectra show that ferromagnetism originates from the induced magnetic moment in defects created as cation vacancies in the host material. Beside these, the dielectric measurements were performed at various frequencies (20 Hz–1 MHz) and in the temperature range of 100 to 350 K.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation

Abstract Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space of possible defects is immense, making the identification of high-performance quantum defects very challenging. Here, we perform high-throughput (HT) first-principles computational screening to search for promising quantum defects within WS 2 , which present localized levels in the band gap that can lead to bright optical transitions in the visible or telecom regime. Our computed database spans more than 700 charged defects formed through substitution on the tungsten or sulfur site. We found that sulfur substitutions enable the most promising quantum defects. We computationally identify the neutral cobalt substitution to sulfur ( $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 ) and fabricate it with scanning tunneling microscopy (STM). The $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 electronic structure measured by STM agrees with first principles and showcases an attractive quantum defect. Our work shows how HT computational screening and nanoscale synthesis routes can be combined to design promising quantum defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

A review on the fatigue behavior of Ti-6Al-4V fabricated by electron beam melting additive manufacturing

Electron beam melting (EBM) is a swiftyly-developing metal additive manufacturing process that holds significant interest in the aerospace and biomedical industries for the high-strength titanium alloy, Ti-6Al-4V. These industries have fatigue-limited applications, yet a lack of understanding of the EBM process-microstructure-fatigue relationships limit widespread use and presents challenges for certification. In this review, uniaxial fatigue data was collected and the effects of build orientation, surface roughness, and hot-isostatic pressing are linked to the fatigue properties highlighting microstructure, defects, and failure mechanisms. The observations and conclusions are supported by statistical analysis using the mean fatigue life obtained by the Statistical Fatigue-Limit Model. Both EBM-process and post-process structure relationships are discussed in order to identify the best-practice for fatigue-resistant design. The performance of the EBM material is compared to conventionally manufactured Ti-6Al-4V and possible methods to increase the fatigue resistance are discussed. Anisotropic fatigue behavior was observed in as-fabricated parts and no statistical distinction was found in the fatigue performance of HIPed and as-fabricated material provided the same as-fabricated rough surface condition. However, comparable fatigue life to traditionally manufactured lamellar Ti-6Al-4V is achieved when both post-process HIP and machining are applied to EBM-fabricated parts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The structures of ordered defects in thiocyanate analogues of Prussian Blue

We report the structures of six new divalent transition metal hexathiocyanatobismuthate frameworks with the generic formula $\Big\{ M[Bi(SCN)_6]_\frac{2+x}{3} \Big\}$ $\{guest\}^{x+}$, M = Mn, Co, Ni and Zn. These frameworks are defective analogues of the perovskite-derived trivalent transition metal hexathiocyanatobismuthates M III [Bi(SCN) 6 ]. The defects in these new thiocyanate frameworks order and produce complex superstructures due to the low symmetry of the parent structure, in contrast to the related and more well-studied cyanide Prussian Blue analogues. Despite the close similarities in the chemistries of these four transition metal cations, we find that each framework contains a different mechanism for accommodating the lowered transition metal charge, making use of some combination of Bi(SCN) 6 3- vacancies, M Bi antisite defects, water substitution for thiocyanate, adventitious extra-framework cations and reduced metal coordination number. These materials provide an unusually clear view of defects in molecular framework materials and their variety suggests that similar richness may be waiting to be uncovered in other hybrid perovskite frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Influence of Microstructure on Deuterium Retention in Polycrystalline Tungsten

The retention of hydrogen isotopes in the plasma-facing materials of a fusion reactor is dependent on the density of trapping sites in the material. One factor that can influence the trapping defects is the surface state of the material before exposure. Mechanically polished, electropolished, and recrystallized tungsten samples were compared by exposing them to 350 eV D + beams with peak fluences of ~1 × 10 24 D + /m 2 at 500 and 740 K at the Multicharged Ion Research Facility (MIRF). At the exposure temperature of 740 K, no significant retention was detected. For material exposed at 500 K, significant differences in retention were observed, and the order of increasing retention was recrystallized, electropolished, and mechanically polished. Lastly, the other variable besides surface treatment was the time delay between ion exposure and thermal desorption spectroscopy which also may have impacted the retention measurements if there was out-gassing of the D while samples were in storage before thermal desorption spectroscopy (TDS).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Topological Defect Mediated Helical Phase Reorientation by Uniaxial Stress

Strain engineering enables precise, energy-efficient control of nanoscale magnetism. However, unlike well-studied strain-dislocation interactions in mechanical deformation, the spatial evolution of strain-induced spin rearrangement remains poorly understood. Using Lorentz transmission electron microscopy, we manipulate and observe helical domain reorientation under quantitatively applied uniaxial tensile stress. Our findings reveal striking similarity to plastic deformation in metals, where the critical stress for propagation vector ( Q ) reorientation depends on its angle with the stress direction. Magnetic defects mediate reorientation via “break-and-reconnect” or “dislocation gliding–annihilation” processes. Simulations confirm that strain-induced anisotropic Dzyaloshinskii-Moriya interaction may play a key role. These insights advance strain-driven magnetism and offer a promising route for energy-efficient magnetic nanophase control in next-generation information technology. Published by the American Physical Society 2025

36 MATERIALS SCIENCE↗
DOE OSTI2022

Understanding Heterogeneities in Quantum Materials

Quantum materials are usually heterogeneous, with structural defects, impurities, surfaces, edges, interfaces, and disorder. These heterogeneities are sometimes viewed as liabilities within conventional systems; however, their electronic and magnetic structures often define and affect the quantum phenomena such as coherence, interaction, entanglement, and topological effects in the host system. Therefore, a critical need is to understand the roles of heterogeneities in order to endow materials with new quantum functions for energy and quantum information science applications. In this article, several representative examples are reviewed on the recent progress in connecting the heterogeneities to the quantum behaviors of real materials. Specifically, three intertwined topic areas are assessed: i) Reveal the structural, electronic, magnetic, vibrational, and optical degrees of freedom of heterogeneities. ii) Understand the effect of heterogeneities on the behaviors of quantum states in host material systems. iii) Control heterogeneities for new quantum functions. This progress is achieved by establishing the atomistic-level structure-property relationships associated with heterogeneities in quantum materials. Finally, the understanding of the interactions between electronic, magnetic, photonic, and vibrational states of heterogeneities enables the design of new quantum materials, including topological matter and quantum light emitters based on heterogenous 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tuning Point Defects by Elastic Strain Modulates Nanoparticle Exsolution on Perovskite Oxides

Exsolution generates stable and catalytically active metal nanoparticles via phase precipitation out of a host oxide. An ability to control the size and dispersion of the exsolution particles is desirable for design of nanostructured (electro)catalysts. In this work, we demonstrate that tuning point defects by lattice strain affects both the thermodynamics and the kinetics of iron (Fe 0 ) exsolution on La 0.6 Sr 0.4 FeO 3 (LSF) thin film model. By combining in situ surface characterization and ab initio defect modeling, we show oxygen vacancy and Schottky defects to be the primary point defects formed upon Fe0 exsolution. Lattice strain tunes the formation energy, and thus the abundance of these defects, and alters the amount and size of the resulting exsolution particles. In addition, we find that the density of exsolved nanoparticles matches the concentration of oxygen vacancy pairs, thus pointing to the surface oxygen vacancy pairs as preferential nucleation sites for exsolution. The tensile-strained LSF with a facile formation of these critical point defects results in a higher Fe 0 metal concentration, a larger density of nanoparticles, and a reduced particle size at its surfaces. These results provide important mechanistic insights and highlight the role of point-defect engineering in designing nanostructured catalysts in energy and fuel conversion technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Observation of Defect-Assisted Magnetic Vortex Core Reversal at Ultralow Critical Velocity

The stability of structures with nontrivial topology is a subject of great interest, both from fundamental and technological perspectives. The topology of a magnetic vortex, for example, results in high stability of the vortex core polarity, which is attractive for applications. This high stability, however, greatly impedes the required deterministic polarity switching, which is typically only achieved with large magnetic fields or strong dynamic driving. Here, we show that the interaction between the vortex core and manufactured nanoscale defects in the magnetic material lowers the required driving strength for core polarity reversal by more than an order of magnitude. We excite vortex dynamics in thin permalloy disks, and map the twodimensional (2D) vortex core trajectory using 3D time-resolved Kerr microscopy. In pristine samples, we observe normal gyrotropic motion of the vortex core. After laser-induced generation of defects, however, we observe repeated vortex core reversal at much-reduced driving strength. Micromagnetic simulations reveal how local reduction of exchange coupling and saturation magnetization can create vortex core reversal sites for deterministic vortex core switching.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Small Polarons and Surface Defects in Metal Oxide Photocatalysts Studied Using XUV Reflection–Absorption Spectroscopy

In photocatalytic transition metal oxides, the surface electronic structure and carrier kinetics are complicated by both charge trapping at defects and self-trapping by small polaron formation. These effects are specific to both the material and the type of defect or surface states involved. Here we review recent studies on ultrafast photoexcited charge carrier dynamics at the surfaces of alpha-Fe 2 O 3 (hematite) and NiO and at the interface of a alpha-Fe 2 O 3 /NiO heterojunction using extreme ultraviolet (XUV) reflection-absorption spectroscopy. We study dynamics of small polaron formation at hematite surfaces showing that the rate of carrier self-trapping is slower than in the bulk due to a greater lattice reorganization energy required for surface polaron formation. We also show that surface dynamics of hematite can be systematically tuned to control carrier transport properties through surface functionalization. To better understand the impact of defects on carrier events, we study charge carrier recombination of NiO. It is shown that O vacancies have no detrimental effect on carrier lifetime while grain boundaries cause fast recombination. Finally, we study a model heterojunction consisting of alpha-Fe 2 O 3 and NiO and find that interfacial charge transfer across these two materials occurs by a two-step mechanism where the interfacial electric field drives fast exciton dissociation followed by hole injection from alpha-Fe2O3 to NiO. Finally, these examples illustrate future opportunities to observe surface electron dynamics in photocatalytic materials with element and chemical state resolution using ultrafast XUV spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗