arXiv subjects

Yangchuan Xing

Publications and source records attributed to Yangchuan Xing.

5 recordsLinked to original sources

arXiv2026

Neutron-Induced Enhancement of Ion Transport Through Lithium-Ion Battery Materials

Polycrystalline solid-state ionic conductors (SSICs) are essential energy materials for all-solid-state Li-ion batteries. To date, achieving a room-temperature ionic conductivity of solid electrolytes comparable to that of their liquid counterparts remains a critical challenge. Here, we experimentally demonstrate that thermal neutron irradiation can offer an innovative strategy in that neutron-induced modification in an SSIC model (LiBO$_{2}$ as an effective cathode coating) can facilitate ion transport through the material, enhancing its ionic conductivity. The central concept is that high-flux ($\sim 10^{9}\text{ neutrons}\cdot \text{cm}^{-2}\cdot \text{s}^{-1}$) thermal neutrons ($\sim \text{25 meV}$) selectively transmute strong neutron absorbers [which are $^{10}$B (3840 barns) and $^{6}$Li (940 barns) isotopes and present in their natural abundances of $\sim 19.9\%$ and $\sim 7.5\%$, respectively, in polycrystalline grains of LiBO$_2$] to generate lattice vacancies without compromising their crystallographic long-range order. In addition, by-product gamma photons emitted from $^{10}$B transmutation free electrons to stop atomic displacement and simultaneously neutralize the space charge built up by positively-charged oxygen vacancies at grain boundaries. As a result, the ionic conductivity is increased by nearly 20\% for the grains and more than 80\% for the grain boundaries. This study validates theoretical predictions and highlights a vital strategy for boosting ion transport in ionic solids. Overall, this novel approach establishes a new revenue for broader applications and greater enhancements of advanced functional materials in their related solid-state ionic devices, including all-solid-state lithium-ion batteries.

cond-mat.mtrl-sci↗

arXiv2025

Vacancy-induced Modification of Electronic Band Structure of LiBO$_{2}$ Material as Cathode Surface Coating of Lithium-ion Batteries

LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the transport of lithium ions and electrons through LiBO$_{2}$ in the presence of lattice vacancies. This understanding is critical for the design and development of LiBO$_{2}$-based materials. In our previous work [Ziemke $\textit{et al.}$, J. Mater. Chem. A, 2025, $\textbf{13}$, 3146-3162], we used density functional theory (DFT) calculations to investigate the impact of lattice vacancies on Li-ion transport in both tetragonal (t-LBO) and monoclinic (m-LBO) polymorphs of LiBO$_{2}$, revealing that B vacancies in either polymorph enhanced lithium-ion transport. In this study, we expand on these findings by using DFT calculations to examine the effects of lattice vacancies on the electronic properties of both t-LBO and m-LBO polymorphs,focusing on the electronic band structure. Our analysis shows that B vacancies can enhance the electronic insulation of t-LBO while improving the ionic conduction of m-LBO. The combined results of our previous and current works indicate that B vacancy generation in LiBO$_{2}$ may enable t-LBO to function as a promising solid electrolyte and enhance the performance of m-LBO as a conformal cathode coating in lithium-ion batteries. Overall, generating B vacancies, such as through neutron irradiation, would offer a viable strategy to improve the functionality of LiBO$_{2}$ as a promising material for energy storage applications.

cond-mat.mtrl-sci↗

arXiv2024

Formation of Lattice Vacancies and their Effects on Lithium-ion Transport in LiBO2 Crystals: Comparative Ab Initio Studies

The monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and lithium transport in these polymorphs exist, the role of lattice vacancies on lithium transport remains unclear. In this study, we employed density functional theory (DFT) to investigate the impact of boron and oxygen vacancies on the lattice structure, electronic properties, and lithium migration energy barrier (Em) in m-LBO and t-LBO. Our DFT results reveal that boron and oxygen vacancies affect lithium transport in both the polymorphs, but in different ways. While oxygen vacancies lower Em in m-LBO, they increases Em in t-LBO. In contrast, boron vacancies significantly reduce Em in both m-LBO and t-LBO, leading to enhanced diffusivity and ionic conductivity in both polymorphs. This improvement suggests a potential strategy for improving ionic conductivity in LiBO2 through boron vacancy generation.

cond-mat.mtrl-sci↗

arXiv2021

cryo-ePDF: Overcoming Electron Beam Damage to Study the Local Atomic Structure of Amorphous ALD Aluminum Oxide Thin Films within a TEM

Atomic layer deposition (ALD) provides uniform and conformal thin films that are of interest for a range of applications. To better understand the properties of amorphous ALD films, we need improved understanding of their local atomic structure. Previous work demonstrated measurement of how the local atomic structure of ALD-grown aluminum oxide (AlOx) evolves in operando during growth by employing synchrotron high energy X-ray diffraction (HE-XRD). In this work, we report on efforts to employ electron diffraction pair distribution function (ePDF) measurements using more broadly available transmission electron microscope (TEM) instrumentation to study the atomic structure of amorphous ALD-AlOx. We observe electron beam damage in the ALD-coated samples during ePDF at ambient temperature and successfully mitigate this beam damage using ePDF at cryogenic temperatures (cryo-ePDF). We employ cryo-ePDF and Reverse Monte Carlo (RMC) modeling to obtain structural models of ALD-AlOx coatings formed at a range of deposition temperatures from 150-332°C. From these model structures, we derive structural metrics including stoichiometry, pair distances, and coordination environments in the ALD-AlOx films as a function of deposition temperature. The structural variations we observe with growth temperature are consistent with temperature-dependent changes in the surface hydroxyl density on the growth surface. The sample preparation and cryo-ePDF procedures we report here can be used for routine measurement of ALD-grown amorphous thin films to improve our understanding of the atomic structure of these materials, establish structure-property relationships, and help accelerate the timescale for the application of ALD to address technological needs.

cond-mat.mtrl-sci↗

arXiv2006

Lattice fringe signatures of epitaxy on nanotubes

Carbon nanotubes are of potential interest as heterogeneous catalysis supports, in part because they offer a high surface area hexagonal array of carbon atoms for columnar or epitaxial attachment. Fringe visibility modeling of electron microscope lattice images allows one to investigate the relationship between individual nanoparticles and such nanotube supports. We show specifically how (111) columnar or epitaxial growth of FCC metal lattices, on carbon nanotubes viewed side-on, results in well-defined patterns of (111)-fringe orientations with respect to the tube axis. In the epitaxial case, the observations also provide information on chirality of the nanotube's outermost graphene sheet.

cond-mat.mtrl-sci↗