Jingyang Wang

Chinese Academy of Sciences

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Yanchun Zhou

Huazhong University of Science and Technology

129

Jiemin Wang

Ollscoil na Gaillimhe – University of Galway

Luchao Sun

Chinese Academy of Sciences

Jie Zhang

Chinese Academy of Sciences

Ting Liao

Tonghua Normal University

Zhilin Tian

Sun Yat-sen University

Zhijun Lin

Institute of New Materials

Yixiu Luo

Chinese Academy of Sciences

Lingfeng He

Zhejiang International Studies University

Yiwang Bao

Guangxi University of Science and Technology

Cooperative Institutions

Chinese Academy of Sciences

248

University of Chinese Academy of Sciences

University of Science and Technology of China

Shanghai Jiao Tong University

Chinese Academy of Medical Sciences & Peking Union Medical College

Peking University

Nanjing University

Central South University

Xi'an Jiaotong University

Soochow University

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Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1−x

Scientific Reports (2015)

Yanhui Zhang Bin Liu Jingyang Wang

Abstract Sub-stoichiometric interstitial compounds, including binary transition metal carbides (MC 1−x ), maintain structural stability even if they accommodate abundant anion vacancies. This unique character endows them with variable-composition, diverse-configuration and controllable-performance through composition and structure design. Herein, the evolution of carbon vacancy (V C ) configuration in sub-stoichiometric ZrC 1− x is investigated by combining the cluster expansion method and first-principles calculations. We report the interesting self-assembly of V C s and the fingerprint V C configuration (V C triplet constructed by 3 rd nearest neighboring vacancies) in all the low energy structures of ZrC 1− x . When V C concentration is higher than the critical value of 0.5 ( x > 0.5), the 2 nd nearest neighboring V C configurations with strongly repulsive interaction inevitably appear and meanwhile, the system energy (or formation enthalpy) of ZrC 1− x increases sharply which suggests the material may lose phase stability. The present results clarify why ZrC 1− x bears a huge amount of V C s, tends towards V C ordering and retains stability up to a stoichiometry of x = 0.5.

Stoichiometry

Carbon fibers

Structural Stability

10.1038/srep18098

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Citations (57)

First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5

Science & Engineering Faculty (2006)

Jingyang Wang Yanchun Zhou Zhijun Lin Ting Liao Lingfeng He

In this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr 3 AL 3 C 5 by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coefficients, bulk and shear moduli, Young's moduli, and Poisson's ratio), and ideal tensile and shear strengths are reported and compared with those of the binary compound ZrC. Furthermore, the bond relaxation and bond breaking under tensile and shear deformation from elasticity to structural instability are illustrated. Because shear induced bond breaking occurs inside the NaCl-type ZrC x slabs, the ternary carbide is expected to have high hardness and strength, which are related to structural instability under shear deformation, similar to the binary carbide. In addition, mechanical properties are interpreted by analyzing the electronic structure and chemical bonding characteristics accompanying deformation paths. Based on the present results, Zr 3 AL 3 C 5 is predicted to be useful as a hard ceramic for high temperature applications.

Pseudopotential

Elastic instability

MAX phases

Shear modulus

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Implications of bleeding on subsequent cardiovascular events in patients with atrial fibrillation after acute coronary syndrome or PCI

Thrombosis Research (2023)

Ran Mo Haoyu Wang Yanmin Yang Han Zhang Ni Suo

TIMI

Stroke

Clinical endpoint

10.1016/j.thromres.2023.08.002

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Citations (2)

Crystal structure and formation mechanism of (Cr2/3Ti1/3)3AlC2 MAX phase

Acta Materialia (2014)

Zhimou Liu E. Wu Jiemin Wang Yuhai Qian Huimin Xiang

10.1016/j.actamat.2014.04.006

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Citations (176)

Crystal Structure and Theoretical Elastic Property of a New Ternary Ceramic HfAl₄C₄

Journal of the American Ceramic Society (2010)

Hongqiang Nian Lingfeng He Fangzhi Li Jingyang Wang Yanchun Zhou

HfAl 4 C 4 , a new ternary aluminum carbide, was discovered and its crystal structure was determined by a combination of X‐ray diffraction, transmission electron microscopy, and first‐principles calculations. The crystal structure is trigonal belonging to the space group. The refined lattice constants are a =0.3308 nm, c =2.190 nm. First‐principles method was used to calculate the theoretical second‐order elastic constants, bulk modulus, shear modulus, and the Young's modulus of HfAl 4 C 4 . It shows that HfAl 4 C 4 has relatively high elastic stiffness.

Lattice constant

Shear modulus

10.1111/j.1551-2916.2009.03543.x

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Citations (9)

Interfacial microstructure of Ti3AlC2 and Al2O3 oxide scale

Scripta Materialia (2006)

Zhanju Lin M.J. Zhuo Yanchun Zhou Muzhi Li Jingyang Wang

Complex oxide

10.1016/j.scriptamat.2006.01.030

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Citations (53)

Electron Correlation in the Final Continuum of Ionization Hydrogen by 150-eV Electron Impact

Chinese Physics Letters (2004)

Chenghua Zhang Zhang Shu-Liang Xiaowei Wang Jingyang Wang

Electron correlation in triple differential cross sections for ionization of atomic hydrogen by electron impact is analysed for the case of coplanar asymmetric geometry within the framework of the two-potential formulae. Based on the approximations of projectile and faster-electron plane wave, the transition matrix element is analytically expressed to be a product of two factors: the correlation factor of two electrons in the final channel and the structure-scattering factor. The contribution of both the factors to the angular distribution of the triple differential cross section is calculated. The present results are compared with the experimental data and the other theoretical calculations for the incident energy of 150eV.

Electronic correlation

10.1088/0256-307x/21/9/017

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Citations (2)

[Letter to the editor] Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: A first-principles study

Science & Engineering Faculty (2006)

Ting Liao Jingyang Wang Yanchun Zhou

Nb 2 AsC showed superior mechanical properties to those of other layered ternary carbides (Kumar et al 2005 Appl. Phys. Lett. 86 111904). In the present density functional calculation, the underlying mechanism is interpreted by astonishing bonding features of Nb 2 AsC. The Nb d–As (p x +p y ) and Nb d–As p z bonding states locate in the same energy range as those of Nb d–C p bonding, which indicates that the Nb–As bond has similar bonding strength as the Nb–C bond does; and thereafter, Nb 2 AsC has improved mechanical properties compared to the others. The present reported bonding features are interestingly different from those experienced by T 2 AlC (T = Ti, V, Cr, and Nb), wherein the weak T–Al coupling was separated from T–C bonding states in the higher energy level by a pseudogap. This work proposes an effective method to strengthen the relative weaker T–A (A is the A-group element) bonding in layered ternary carbides.

Pseudogap

MAX phases

Bond energy

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Mechanical and Thermophysical Properties of Zr–Al–Si–C Ceramics

Journal of the American Ceramic Society (2009)

Lingfeng He Yiwang Bao Jingyang Wang Mei‐Shuan Li Yanchun Zhou

The mechanical and thermophysical properties of quaternary‐layered carbides, Zr 2 [Al(Si)] 4 C 5 and Zr 3 [Al(Si)] 4 C 6 have been investigated and compared with those of Zr 2 Al 3 C 4 and Zr 3 Al 3 C 5 . These four carbides are generally alike in mechanical and thermophysical properties due to their similar crystal structures that consisting of alternatively stacked ZrC layers and Al 3 C 2 /[Al(Si)] 4 C 3 slabs. The layer thickness of zirconium carbide and aluminum carbide has effects on their properties. Thicker layer of zirconium carbide and/or thinner layer of aluminum carbides are in favor of stiffness, hardness, thermal, and electrical conductivities, but go against density, specific stiffness, Debye temperature, and coefficient of thermal expansion.

Zirconium carbide

Debye model

10.1111/j.1551-2916.2008.02879.x

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Citations (39)

Crystal Structure and Electronic Structure of a Novel Hf(3)AlN Ceramic

Fangzhi Li Chunfeng Hu Jiemin Wang Bin Liu Jingyang Wang

In this work, we have fabricated a novel ternary aluminum nitride, Hf(3)AlN, via a reactive hot pressing method using hafnium and aluminum nitride as starting materials. The crystal structure of Hf(3)AlN was established by a combination of ab initio calculation, X-ray diffraction, and electron diffraction analyses. The point group and space group of Hf(3)AlN were determined as mmm and Cmcm, respectively. The lattice constants are a=0.3298 nm, b=1.135 nm, c=0.8842 nm and the atomic positions are Hf1 at 4c (0, 0.0441, 0.2500), Hf2 at 8f (0, 0.3701, 0.0437), Al at 4c (0, 0.7469, 0.2500), and N at 4a (0, 0, 0). Electronic structure analysis demonstrated that Hf(3)AlN should possess metallic conductivity and intrinsic damage tolerance. We hope that this work will inspire future experimental research on this Hf-based ternary ceramic.

Hafnium

Lattice constant

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Citations (2)