Bin Ouyang

Bin Ouyang
Florida State University | FSU · Department of Chemistry and Biochemistry

Doctor of Philosophy

About

63
Publications
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1,279
Citations

Publications

Publications (63)
Article
Superionic conductors are key to the development of safe and high-energy-density, all-solid-state batteries. Using a combined theoretical and experimental approach, we explore the feasibility of increasing the ionic conductivity through pseudohalogen substitution in the Li argyrodite structure. Under the guidance of calculated thermodynamic stabili...
Article
Full-text available
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding of solid-state reaction mechanisms. Here, we demonstrate a machine-learning approach that predicts synthesis...
Article
The cycling of cathode materials for Li-ion batteries is often accompanied by a change in volume, posing a challenge to the integrity of cathode particles and electrolyte/cathode interface in solid-state batteries. To enhance capacity retention, it is thus crucial to design materials that remain structurally invariant during electrochemical cycling...
Preprint
Full-text available
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding of solid-state reaction mechanisms. Here, we demonstrate a machine-learning approach that predicts synthesis...
Article
Relating the synthesis conditions of materials to their functional performance has long been an experience‐based trial‐and‐error process. However, this methodology is not always efficient in identifying an appropriate protocol and can lead to overlooked opportunities for the performance optimization of materials through simple modifications of the...
Article
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In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the syn...
Article
An ion exchange reaction that can stabilize potassium transition metal oxides was proposed as a new approach to develop cathode materials for K-ion batteries (KIBs). ¹⁻⁴ Such ion exchange method indeed has frequently used for the development of novel Li-layered oxides to attain structural features of Na layered oxides. ⁵⁻⁷ Although the ion exchange...
Preprint
In this paper we develop the stability rules for NASICON structured materials, as an example of compounds with complex bond topology and composition. By applying machine learning to the ab-initio computed phase stability of 3881 potential NASICONs we can extract a simple two-dimensional descriptor that is extremely good at separating stable from un...
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High-entropy (HE) ceramics, by analogy with HE metallic alloys, are an emerging class of solid solutions composed of a large number of species. These materials offer the benefit of large compositional flexibility and can be used in a wide variety of applications, including thermoelectrics, catalysts, superionic conductors and battery electrodes. We...
Article
Discovering high-energy cathode materials is critical to construct K-ion batteries for practical applications. Owing to the great success of layered oxides in Li- and Na-ion system, K layered cathodes have...
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The tremendous improvement in performance and cost of lithium-ion batteries (LIBs) have made them the technology of choice for electrical energy storage. While established battery chemistries and cell architectures for Li-ion batteries achieve good power and energy density, LIBs are unlikely to meet all the performance, cost, and scaling targets re...
Article
Using both computations and experiments, we demonstrate that the performance of Li-excess cation-disordered rocksalt cathodes can be improved by Mg substitution. Mg reduces the amount of Li in the compound that is strongly bound to F and thereby increases the capacity. This enables the use of fluorination as a tool to improve stability of the compo...
Article
The tremendous success and growth of Lithium(Li)-ion based energy storage in a broad range of applications is likely to strain our natural resources. Projected growth of Li-ion production towards 1 TWh/year will require more than a million tons of Co/Ni combined, which constitutes a very sizeable fraction of the annual production of these metals. T...
Article
The recent success of Li-excess cation-disordered rocksalt (DRX) cathodes is providing an avenue to develop high energy density cathodes with abundant and low-cost metals, such as Mn, Fe and Ti. As they have high energy density, these cathode materials are currently the most viable strategy to address the resource issues of Co / Ni that will arise...
Article
To design a synthesis route for energy storage materials, the phase diagram is a useful starting point. However, non-equilibrium intermediates often appear during synthesis—which are difficult to anticipate and often persist as impurities in the final reaction product. In addition, intermediate phases may template the morphology of particles. Thus,...
Article
The discovery of Li-excess cation-disordered rocksalt (DRX) cathodes greatly enlarges the design space beyond the layered NCM-type rocksalt chemistries. Fluorination of DRX cathodes can provide more capacity by reducing the transition metal valence and reduce oxygen loss by protecting the surface. On the other hand, fluorine’s strong bonding with l...
Article
Full-text available
In this work, instrumented nanoindentation was employed to investigate the effect of interstitial oxygen or nitrogen addition on the incipient plasticity and dislocation nucleation in a body-centered cubic NbTiZrHf high-entropy alloy (HEA) at loading rates of 10-1000 µN/s. We conducted quantitative statistical analysis and density functional theory...
Article
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In the synthesis of inorganic materials, reactions often yield non-equilibrium kinetic byproducts instead of the thermodynamic equilibrium phase. Understanding the competition between thermodynamics and kinetics is a fundamental step towards the rational synthesis of target materials. Here, we use in situ synchrotron X-ray diffraction to investigat...
Article
This work investigates the electrochemical Na+/K+ ion exchange mechanism occurring in layered Na3Ni2SbO6. Structural characterizations using X-ray diffraction and transmission electron microscopy uncover a remarkable and rich phase evolution as K is inserted in partially desodiated NaxNi2SbO6. Rather than simple addition of K to the structure, we s...
Article
Cation-disordered rocksalt (DRX) lithium transition metal oxides have recently emerged as a new class of high energy density lithium-ion cathodes, but in most cases suffer from rapid performance degradation upon electrochemical cycling. Unlike layered lithium transition metal oxides, these DRXs are amenable to bulk fluorination (as demonstrated by...
Article
The discovery of Li-excess cation-disordered rocksalt (DRX) cathodes greatly enlarges the design space beyond the layered NCM-type rocksalt chemistries. More importantly, this new strategy enables high capacity Co and Ni-free cathodes, which is a requirement for the Li-ion industry to grow to the Terra-Wh scale that is needed for the growing electr...
Article
Full-text available
The discovery of promising inorganic superionic conductors for use as solid-state electrolytes can enable the design of safe and high-energy-density solid-state batteries. Li argyrodites with the composition Li–P–S–X (X = Cl, Br, I) have been found to have ionic conductivity of up to 14.8 mS/cm, indicating the ability of the argyrodite framework to...
Article
Full-text available
Fluorine substitution is a critical enabler for improving the cycle life and energy density of disordered rocksalt (DRX) Li‐ion battery cathode materials which offer prospects for high energy density cathodes, without the reliance on limited mineral resources. Due to the strong Li–F interaction, fluorine also is expected to modify the short‐range c...
Article
Defect engineering via non-stoichiometric composition control can serve as an effective strategy to tune the electronic and crystal structures of intercalation compounds, as has been recently evidenced in Li-rich cathode materials. To extend this strategy in another direction, Fe-rich as opposed to Li-rich is investigated in improving the electroch...
Article
Li2FeSiO4 (LFS) is a sustainable Li-ion cathode material composed of earth-abundant elements with potentially high-energy-density but suffers from limited reversible storage capacity (less than one Li), low intrinsic conductivities, and cycling instability. In search of deeper understanding of the structural chemistry of LFS towards overcoming some...
Article
Mn-based Li-excess cation-disordered rocksalt (DRX) oxyfluorides are promising candidates for next-generation rechargeable battery cathodes owing to their large energy densities, the earth abundance, and low cost of Mn. In this work, we synthesized and electrochemically tested four representative compositions in the Li-Mn-O-F DRX chemical space wit...
Article
Several mixed ionic/electronic conductors (MIECs) used as fuel or electrolysis cell electrodes may be thought of as solid solutions of perovskite oxides and ordered oxygen vacancy compounds. For example, the model MIEC SrTi 1-x Fe x O 3-x/2+δ (STF) can be described as a mixture of the perovskite SrTiO 3 and the brownmillerite Sr 2 Fe 2 O 5 that can...
Article
Understanding the details of thermal transport in graphdiyne and its nanostructures would help to broaden their applications. On the basis of the molecular dynamics simulations and spectrally decomposed heat current analysis, we show that the high-frequency phonons in graphdiyne can be strongly hindered in nanoribbons because of the boundary scatte...
Article
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Monolayer transition metal dichalcogenides/metal (MX2/metal) based transistors have been widely studied. However, further development is hindered by the large contact resistance between MX2 and metal contact. In this paper, we demonstrated that interfacial charge transfer between MX2 and metal is the key for tuning contact resistance. With the latt...
Article
Full-text available
The recent discovery of Li‐excess cation‐disordered rock salt cathodes has greatly enlarged the design space of Li‐ion cathode materials. Evidence of facile lattice fluorine substitution for oxygen has further provided an important strategy to enhance the cycling performance of this class of materials. Here, a group of Mn3+–Nb5+‐based cation‐disord...
Article
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Nanostructured thermoelectric materials are promising for modulating physical properties to achieve high thermoelectric performance. In this paper, thermal transport properties of armchair/zigzag graphene superlattice nanoribbons (A/Z graphene SLNRs) are investigated by performing nonequilibrium molecular dynamics simulations. The target of the res...
Article
Using density functional theory and the non-equilibrium Green's function method, we theoretically investigated the direct-current (DC) and alternating-current (AC) quantum transport properties of magnetic γ-graphyne heterojunctions. For the DC case, we found that the γ-graphyne heterojunction has rich transport properties such as spin-filtering and...
Article
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The potential application of monolayer MS2 (M = Mo, W) as thermoelectric material has been widely studied since the first report of successful fabrication. However, their performances are hindered by the considerable band gap and the large lattice thermal conductivity in the pristine 2H phase. Recent discoveries of polymorphism in MS2s provide new...
Article
Systems of three‐dimensional (3D) graphene are constructed where every three graphene sheets are linked together through sp² bonding at an angle of 120° between two sheets. Yuhang Jing and co‐workers (article no. 1700680) have used molecular dynamics simulations to investigate the mechanical properties of 3D graphene under tensile loading. The tens...
Article
A multi-functional photocatalyst, that can combine the catalytic functions of water oxidation and proton reduction together with light harvesting capacity, is highly desired for low cost, high efficiency, and highly stable solar fuel production. Monolayer WSe2, with a direct energy gap of ~ 1.65 eV is a nearly ideal light absorber to convert sunlig...
Article
Molecular dynamics simulations is used to investigate the mechanical properties of three‐dimensional (3D) graphene under uniaxial tensile loading. The results show that the tensile deformation of 3D graphene exhibits size dependence along both armchair and zigzag directions. By analyzing the atomic von Mises stress and structural evolution, compare...
Article
Generalized-stacking-fault energy (GSFE) serves as an important metric that prescribes dislocation behaviors in materials. In this paper, utilizing first-principles calculations and chemical bonding analysis, we studied the behaviors of generalized stacking fault in graphene and h-BN. It has been shown that the π bond formation plays a critical rol...
Article
The Mo-S system is crucial to extractive metallurgy, tribology, and various possible applications in design and fabrication of novel two-dimensional (2D) materials. First-principles calculations were utilized to compute the enthalpies of formation of molybdenum sulfides at 0 K and the heat capacity of Mo2S3 up to 960 K. A critical evaluation of the...
Article
Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and flexible method, however, cannot be achieved in engineering monolayer MoS2 phase transition because the critical...
Article
Using density functional theory and the non-equilibrium Green's function method, we investigate the spin-dependent transport and optoelectronic properties of the graphyne-based molecular magnetic tunnel junctions (MMTJs). We find that these MMTJs exhibit an outstanding tunneling magnetoresistance (TMR) effect. The TMR value is as high as 10⁶%. When...
Article
The polymorphism of two dimensional MoS2 promises new possibilities for nanoelectronics. The realization of those possibilities necessitates techniques to enable flexible and controllable phase engineering of MoS2. In the present study, based on first-principles calculations, a new and flexible route to engineer the phase stability of MoS2 by inter...
Article
Gas tungsten arc deposits were made on substrate of stainless steel 304 using IN625 wires modified with 0.4 wt% B in shielding argon. The temperature profiles were simulated by the modified Rosenthal 3D equation. The re-melting boundary correlated well with the hardness profile and corresponding microstructure evolution along the as-manufactured sa...
Article
Planar graphene/h-BN (GPBN) heterostructures promise low-dimensional magnetic semiconductor materials of tunable bandgap. In the present study, interplay between 3d transition metal (TM) atoms and single vacancies (SVs) at the armchair interface in a planar GPBN monolayer was investigated through first principle density functional theory calculatio...
Article
The effects of hydrogen charging on the mechanical response of FCC Ni and Pd under nanoindentation are systematically investigated by molecular dynamics simulations. Simulations consider a random H distribution and time scales prevent any diffusion of H during the simulations. Hydrogen charging is then found to reduce the threshold load for disloca...
Article
The electronic and thermoelectric properties of a new carbon bulk material, three-dimensional (3D) graphene, are investigated in this study. Our results show that 3D graphene has unique electronic structure, i.e., near the Fermi level there exist Dirac cones. More importantly, the thermoelectric performance of 3D graphene is excellent, at room temp...
Article
Rare-earth (RE) pyrochlores are considered as promising candidate materials for the thermal barrier coating. In this study, we performed first-principles calculations, augmented by quasi-harmonic phonon calculations, to investigate the thermal expansion behaviors of several RE2Zr2O7 (RE = La, Nd, Sm, Gd) pyrochlores. Our findings show that RE2Zr2O7...
Article
Phase transitions within two-dimensional transition metal dichalcogenides (TMD) promise new possibilities for engineering their properties. Using first-principles density functional theory (DFT) calculations, we systematically examined the interfacial electronic coupling between the 2H phase monolayer with its polymorphic phases in several group-IV...
Article
Full-text available
First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the ene...
Article
We have investigated the phase transformation of bulk MoS2 crystals from the metastable metallic 1T/1T' phase to the thermodynamically stable semiconducting 2H phase. The metastable 1T/1T' material was prepared by Li intercalation and deintercalation. The thermally driven kinetics of the phase transformation are studied with in-situ Raman and optic...
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Full-text available
Three dimensional hierarchical structures constructed with low dimensional nanoscale building blocks, become a new research focus of lithium storages. Some hierarchical structured compounds, such as V2O5, Co3O4, MoS2 micro/nanoflowers, have been synthesized for energy storage application. However, it still remains a challenge to fabricate well-desi...
Article
Rare-earth pyrochlores, commonly exhibiting anomalously low lattice thermal conductivities, are considered as promising topcoat materials for thermal barrier coatings. However the structural origin underlying their low thermal conductivities remain unclear. In the present study, we investigated the phonon properties of two groups of RE pyrochlores,...
Article
Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped graphene were examined. The effects of B and N doping on the GSFE were clarified and correlated with local electro...
Article
Full-text available
Graphene and boron nitride (GPBN) heterostructures provide a viable way to realize tunable bandgap, promising new opportunities in graphene-based nanoelectronic and optoelectronic devices. In the present study, we investigated the interplay between vacancies and graphene/h-BN interfaces in monolayer GPBN heterostructures. The energetics and kinetic...
Article
In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the interplay of Li atoms with the irradiation-defects in graphene scaffolds. We examine the adsorption energetics and dif...
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Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal boron nitride (h-BN) monolayers using density functional theory calculations. We found that the strain can lea...
Article
The cohesive energy (CE) of CoPt nanoparticles (NPs) with different sizes and shapes have been calculated by embedded-atom-method (EAM) potential. It is shown that CE of NPs with order or disorder structures decreases with the decrease of particle size, while the shape effects become obvious only at small size. The CE difference per atom between or...
Article
Monte Carlo simulation of the order–disorder transition revealed that the transition temperature of Co–Pt nanowires increases with wire diameter, approaching the bulk value if the size is large enough. The transition temperature is affected by the shape of cross-section, though the shape effect is less significant than the size effect. It is showed...

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