Chuying Ouyang

First Affiliated Hospital of Guangzhou University of Chinese Medicine

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Bo Xu

China General Nuclear Power Corporation (China)

Musheng Wu

Jiangxi Normal University

Xueling Lei

Jiangxi Normal University

Gang Liu

Jiangxi Normal University

Siqi Shi

Shanghai University

Lei Min-Sheng

Jiangxi Normal University

Liquan Chen

Institute of Physics

Wenwei Luo

Jiangxi Normal University

Hewen Wang

Huanggang Normal University

Zhaoxiang Wang

Institute of Physics

Cooperative Institutions

Chinese Academy of Sciences

164

Jiangxi Normal University

148

University of Chinese Academy of Sciences

Xiamen University

Peking University

Collaborative Innovation Center of Chemistry for Energy Materials

University of Science and Technology of China

Tan Kah Kee Innovation Laboratory

Institute of Physics

Sun Yat-sen University

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Curvature induced improvement of Li storage in Ca2N nanotubes

Applied Surface Science (2018)

Wenwei Luo Hewen Wang Junping Hu Sanqiu Liu Chuying Ouyang

10.1016/j.apsusc.2018.08.016

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Citations (6)

The effect of Cr doping on Li ion diffusion in LiFePO₄from first principles investigations and Monte Carlo simulations

Journal of Physics Condensed Matter (2004)

Chuying Ouyang Siyu Shi Z X Wang Hongze Li Xiaowei Huang

Using the adiabatic trajectory method, the migration energy barriers for the migration of Li ions and Cr ions along the one-dimensional diffusion pathway in pure and Cr doped LiFePO4 are obtained from first principles calculations. The results show that while Li ions can diffuse along the diffusion pathway easily, Cr ions do not easily diffuse away from their initial positions. This means that the heavy Cr ions will block the one-dimensional diffusion pathway of the material. Monte Carlo simulations are performed to evaluate the influences of the blocking behaviours on the electrochemical performance of LiFePO4 cathode material for Li ion secondary batteries. The results show that the evaluated capacity is highly sensitive to the amount of the dopant, the size of the super-cell being used for simulation (particle size of the powder cathode material) and the Monte Carlo steps for statistics (charge–discharge current density).

10.1088/0953-8984/16/13/007

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The Platform for Lithium Ion Battery Materials Data Calculation and Data Mining Based on Materials Genome Initiative

Journal of Jiangxi Normal University (2015)

Jianmao Xiao Hao Wang Chuying Ouyang

One important technique mean used to discover and design novel lithium ion battery materials is the materials genome initiative( MGI) method. A large amount of lithium ion battery materials basic physical and chemical properties can be generated through high-throughput calculations. The correlations between materials composition and structure and their physical and chemical properties can be analyzed with data mining techniques,and then can be used to guide the discovery of novel materials and designing of conventional materials for lithium ion battery.With the basic idea of the MGI,this paper takes the Inorganic Crystal Structure Database as source data,the input files of the first principles calculations software VASP are created through a Web server,and transferred to a parallel computing center. The materials properties data are then calculated and returned to the Web server. Through data mining technique,the correlations between lithium ion battery materials composition and structure and their physical and chemical properties can be summarized,which provides strong support to the design of the next generation lithium ion battery materials.

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Hydrogen-induced interactions in vanadium from first-principles calculations

Physical Review B (2011)

Chuying Ouyang Young‐Su Lee

We present a first-principles study on hydrogen-induced interactions in vanadium, such as V-H, H-H, and vacancy-H interactions, which are relevant to the H-induced embrittlement in vanadium alloys employed as ${\mathrm{H}}_{2}$ purification membranes. Insertion of H at tetrahedral interstitial sites of V proceeds exothermically and lowers the energy levels of V 3$d$, 4$s$, and 4$p$ states that form a bonding state with H 1$s$. However, H insertion accompanies large local atomic relaxation, thereby developing stress inside the material, which makes a good contrast with Pd where H can be added without significant structural distortion. The strength of the H-H interaction in V, which is indeed an interaction between two V-H bonding states, is negligibly small compared with that of the V-H interaction itself when the H-H distance is larger than $~2 \AA{}$. We show that six H atoms can be trapped at the six octahedral sites next to a vacancy in V. Formation of ${\mathrm{H}}_{2}$ molecules is energetically unfavorable, which is different from the cases of Al and W, where ${\mathrm{H}}_{2}$ molecules can be formed when enough H atoms are accumulated in a vacancy. Reasons behind this difference, together with the energetics of H-induced superabundant vacancy formation, are discussed.

10.1103/physrevb.83.045111

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Citations (58)

Further discussions on the geometry and fast diffusion of AlCl4 cluster intercalated in graphite

Electrochimica Acta (2016)

Musheng Wu Bo Xu Chuying Ouyang

10.1016/j.electacta.2016.11.039

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Lithium Ion Migration in Li-Si alloys: From First Principles Studies

International Journal of Electrochemical Science (2014)

H.R. Yao Zhiqiang Wang Musheng Wu Gang Liu Xueling Lei

Li ion migration dynamics in the bulk and at the surface of Li-Si alloys are investigated from first principles calculations. Vacancy mediated Li migration and interstitial Li migration are considered. Among various phases of Li-Si alloys, we selected Li1Si1 and Li2Si1 as two typical examples in this work. The vacancy formation energies and the site energies of the interstitial Li are calculated in advance in order to figure out reasonable migration pathways, which are then optimized with nudged elastic band methods. Results shown that Li vacancy diffusion in the bulk phases can be fast, while the intrinsic vacancy formation is difficult. At the Li-Si alloy surfaces, Li migration can be assisted either by Li vacancy or interstitial Li. Li migration at the surface creates vacancies at the surface region and the vacancies can diffuse into the bulk, which in turn enhances the Li diffusion in the bulk region.

Interstitial defect

10.1016/s1452-3981(23)07897-5

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WITHDRAWN: Ab initio studies on atomic and electronic structures of black phosphorus

Solid State Sciences (2009)

Yanlan Du Chuying Ouyang Siqi Shi Lei Min-Sheng

Black Phosphorus

10.1016/j.solidstatesciences.2009.07.011

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Ab initio molecular-dynamics studies on Li _x Mn ₂ O ₄ as cathode material for lithium secondary batteries

EPL (Europhysics Letters) (2004)

Chuying Ouyang Siqi Shi Zeping Wang Hong Li Xuejie Huang

Structural and dynamic properties of spinel LiMn2O4 are investigated firstly from ab initio molecular-dynamics (MD) calculations. This method included all the interactions among the ions so that more reliable results have been obtained comparing with the conventional classical MD simulations. Full MD simulations are performed to study the structural and diffusive properties while selective MD simulations are performed to study the migration energy barrier of Li ions. Results indicate that Li ions tend to take one fcc sub-lattice in the Li0.5Mn2O4 crystal. The migration energy barriers of Li ions from one 8a site to another nearest-neighbor 8a site are about 0.23 and 0.61 eV for LiMn2O4 and Li0.5Mn2O4, respectively.

Lattice (music)

10.1209/epl/i2004-10049-1

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Citations (63)

Molecular adsorption and strain-induced ferromagnetic semiconductor-metal transition in half-hydrogenated germanene

Journal of Applied Physics (2018)

X. Wang Gang Liu R. F. Liu Wenwei Luo Baozhen Sun

Very recently, half-hydrogenated germanene has been achieved in an experiment. In this paper, we investigate the effects of tetracyanoquinodimethane (TCNQ) molecular adsorption and strain on the electronic properties of half-hydrogenated germanene through first-principles. As an electron-acceptor molecule, TCNQ is exploited to non-covalently functionalize the half-hydrogenated germanene. However, this physical adsorption induces a ferromagnetic semiconductor–metal transition in half-hydrogenated germanene due to charge transfer from the substrate to the TCNQ molecule. More importantly, the superstructure of half-hydrogenated germanene/TCNQ is extremely sensitive to biaxial tensile strain. Under the biaxial tensile strain of 0.25%, the ferromagnetic semiconductor–metal transition induced by molecular adsorption can surprisingly be overturned. Meanwhile, a strong p-type doping is exhibited. Remarkably, it would return from a ferromagnetic semiconductor to a metal again when the biaxial tensile strain increases to 1.5%. Our analysis based on the structural and electronic properties of half-hydrogenated germanene/TCNQ indicates that such metal–semiconductor–metal transition in half-hydrogenated germanene/TCNQ under biaxial tensile strain may originate from the strong local deformation, resulting in the energy of the valence band maximum decreasing below or increasing above the Fermi level.

Germanene

10.1063/1.5050943

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Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion

Journal of Power Sources (2011)

Yuanhao Tang Hua Zhang Lixia Cui Chuying Ouyang Siqi Shi

Valence electron

Charge density

10.1016/j.jpowsour.2011.09.026

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Citations (48)