Elastic and electronic properties of Pbca-BN: First-principles calculations

Qingyang Fan, Qun Wei, Haiyan Yan, Meiguang Zhang, Zixia Zhang, Junqin Zhang, Dongyun Zhang

2014, Computational Materials Science - Article

A fully tetrahedrally bonded boron nitride (BN) allotrope with an orthorhombic structure (Pbca-BN, space group: Pbca) was investigated by first-principles calculations. In this work, we have investiga...more

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Structural, mechanical, and electronic properties of P3m1-BCN

Qingyang Fan, Qun Wei, Changchun Chai, Haiyan Yan, Meiguang Zhang, Zhengzhe Lin, Zixia Zhang, Junqin Zhang, Dongyun Zhang

2015, Journal of Physics and Chemistry of Solids - Article

The mechanical and electronic properties of P3m1-BCN have been studied by using first principles calculations. The anisotropy studies of Young's modulus, shear modulus and Poisson's ratio sh...more

55

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High‐ emperature persistent luminescence and visual dual‐emitting optical temperature sensing in self‐activated CaNb2O6: Tb3+ phosphor

Zhiting Wei, Wenbo Chen, Ziqi Wang, Na Li, Pengfei Zhang, Meiguang Zhang, Lei Zhao, Qinping Qiang

2020, Journal of the American Ceramic Society - Article

The long persistent luminescence (PersL) and color adjustable properties in high‐ emperature environment are of great significance for luminescent materials in the fields of multiple anti‐counterfeiti...more

40

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A new superhard carbon allotrope: tetragonal C64

Qun Wei, Quan Zhang, Haiyan Yan, Meiguang Zhang

2016, Journal of Materials Science - Article

A novel superhard carbon allotrope C64 is predicted which is composed of C28 cages. It is porous and exhibits distinct topologies including zigzag 5, 6, 8, 10 and 12-fold carbon rings. The elastic con...more

39

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Novel high-pressure phase with pseudo-benzene “N6” molecule of LiN3

Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang, Zhijian Wu

2013, EPL (Europhysics Letters) - Article

The pressure-induced formation of a hexagonal phase (P6/m, Z = 2) of LiN3 is predicted by particle swarm optimization (PSO) structural search at zero temperature and pressure of > 34.7 GPa. Compare...more

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Ultra-incompressible Orthorhombic Phase of Osmium Tetraboride (OsB 4 ) Predicted from First Principles

Meiguang Zhang, Haiyan Yan, Gangtai Zhang, Hui Wang

2012, The Journal of Physical Chemistry C - Article

31

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Structural and electronic properties of sodium azide at high pressure: A first principles study

Meiguang Zhang, Ketao Yin, Xinxin Zhang, Hui Wang, Quan Li, Zhijian Wu

2013, Solid State Communications - Article

The structural and electronic properties of NaN3 at high pressures were studied through ab initio calculations. Three new phases with I4/mcm, P6/m and C2/m structure were found to be stable at pressur...more

30

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A novel hybrid sp-sp2 metallic carbon allotrope

Qun Wei, Quan Zhang, Mei-Guang Zhang, Hai-Yan Yan, Li-Xin Guo, Bing Wei

2018, Frontiers of Physics - Article

In this paper, we propose a novel hybrid sp-sp2 monoclinic carbon allotrope mC12. This allotrope is a promising light metallic material, the mechanical and electronic properties of which are studied b...more

29

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Exploration of stable stoichiometries, ground-state structures, and mechanical properties of the W–Si system

Haiyan Yan, Zhiting Wei, Meiguang Zhang, Qun Wei

2020, Ceramics International - Article

Refractory tungsten silicides have been identified as typical high-temperature structural materials with excellent mechanical and thermal properties in various industrial applications. Here, we show t...more

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A Novel Superhard Tetragonal Carbon Mononitride

Meiguang Zhang, Qun Wei, Haiyan Yan, Yaru Zhao, Hui Wang

2014, The Journal of Physical Chemistry C - Article

25

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Unexpected ground-state crystal structures and mechanical properties of transition metal pernitrides MN2 (M= Ti, Zr, and Hf)

Meiguang Zhang, Haiyan Yan, Qun Wei

2019, Journal of Alloys and Compounds - Article

Titanium pernitride (TiN2) with CuAl2-type structure (I4/mcm, Z = 4), the first reported member to the family of early transition metal pernitride was recently synthesized via direct chemical reaction...more

25

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A new superhard carbon allotrope: Orthorhombic C20

Qun Wei, Chenyang Zhao, Meiguang Zhang, Haiyan Yan, Yingjiao Zhou, Ronghui Yao

2018, Physics Letters A - Article

A new superhard carbon orthorhombic allotrope oC20 is proposed, which exhibits distinct topologies including C4, C3 and two types of C6 carbon rings. The calculated elastic constants and phonon spectr...more

23

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Theoretical study on tetragonal transition metal dinitrides from first principles calculations

Haiyan Yan, Meiguang Zhang, Qun Wei, Ping Guo

2013, Journal of Alloys and Compounds - Article

Three new transition metal dinitrides TMN2 (TM=Ta, W, and Re) with the P4/mbm structure are investigated by the first principles calculations method based on the density functional theory. The elastic...more

23

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A new tetragonal superhard metallic carbon allotrope

Qun Wei, Quan Zhang, Haiyan Yan, Meiguang Zhang, Bing Wei

2018, Journal of Alloys and Compounds - Article

A new metallic superhard carbon allotrope C5 with five carbon atoms per unit cell is theoretically predicted to be stable at ambient pressure through first-principles calculations combined with unbias...more

23

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Structural, electronic and mechanical properties of Imma-carbon

Qun Wei, Meiguang Zhang, Haiyan Yan, Zhengzhe Lin, Xuanmin Zhu

2014, EPL (Europhysics Letters) - Article

A theoretical investigation on mechanical and electronic properties of Imma-carbon was performed by employing first-principles calculations based on the density functional theory. The stability at amb...more

22

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Universal ground state hexagonal phases and mechanical properties of stoichiometric transition metal tetraborides: TMB4 (TM=W, Tc, and Re)

Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang

2013, Computational Materials Science - Article

Using particle swarm optimization technique on crystal structural prediction, a universal hexagonal MoB4-type structure was uncovered for WB4, TcB4, and ReB4. This MoB4-type structure is energetically...more

22

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A New Potential Superhard Phase of OsN_2

Q.Y. Fan, Q. Wei, H.Y. Yan, M.G. Zhang, D.Y. Zhang, J.Q. Zhang

2014, Acta Physica Polonica A - Article

19

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First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure

Hai-Yan Yan, Mei-Guang Zhang, Duo-Hui Huang, Qun Wei

2013, Solid State Sciences - Article

The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pse...more

19

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Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system

Meiguang Zhang, Haiyan Yan, Baobing Zheng, Qun Wei

2015, Scientific Reports - Article

The search for novel superhard materials with special structures and improved thermal stability and hardness remains considerably experimental and theoretical challenges. Recent reports proposed that ...more

17

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Elastic and electronic properties of Imm2- and I4ˉm2-BCN

Qingyang Fan, Qun Wei, Changchun Chai, Meiguang Zhang, Haiyan Yan, Zixia Zhang, Junqin Zhang, Dongyun Zhang

2015, Computational Materials Science - Article

Based on density function theory with the ultrasoft pseudopotential scheme in the frame of the local density approximation and the generalized gradient approximation, we have systematically studied th...more

17

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High-pressure phases and pressure-induced phase transition of MoN6 and ReN6

Qun Wei, Chenyang Zhao, Meiguang Zhang, Haiyan Yan, Bing Wei

2019, Physics Letters A - Article

Transition metal nitrides have been widely used in many scientific and technical areas because of their unique physical and mechanical properties. We report two new nitrogen-rich Transition metal nit...more

17

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Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN2 (TM = Ti, Zr, and Hf)

Meiguang Zhang, Ke Cheng, Haiyan Yan, Qun Wei, Baobing Zheng

2016, Scientific Reports - Article

Motivated by recent successful synthesis of transition metal dinitride TiN2, the electronic structure and mechanical properties of the discovered TiN2 and other two family members (ZrN2 and HfN2) have...more

14

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A new high-pressure polymeric nitrogen phase in potassium azide

Meiguang Zhang, Haiyan Yan, Qun Wei, Hanyu Liu

2015, RSC Advances - Article

<p xmlns="http://www.ncbi.nlm.nih.gov/JATS1" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"> The ELF distributions of 2D “N 6 ...more

14

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Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride

Qun Wei, Quan Zhang, Haiyan Yan, Meiguang Zhang

2016, Materials - Article

Using the particle swarm optimization technique, we proposed a cubic superhard phase of C₃N (c-C₃N) with an estimated Vicker's hardness of 65 GPa, which is more energetically favorable than the...more

13

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Crystal Structures and Mechanical Properties of Ca2C at High Pressure

Qun Wei, Quan Zhang, Meiguang Zhang

2016, Materials - Article

Recently, a new high-pressure semiconductor phase of Ca₂C (space group Pnma) was successfully synthesized, it has a low-pressure metallic phase (space group C2/m). In this paper, ...more

12

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Elastic anisotropy and thermodynamic properties of iron tetraboride under high pressure and high temperature

Meiguang Zhang, Haiyan Yan

2014, Solid State Communications - Article

First principles calculations are performed to investigate the elastic anisotropy and thermodynamic properties of the recently synthesized iron tetraboride (FeB4) under high pressure and high temperat...more

12

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Two-Dimensional Co2S2 monolayer with robust ferromagnetism

Yun Zhang, Jingman Pang, Meiguang Zhang, Xiao Gu, Li Huang

2017, Scientific Reports - Article

Design and synthesis of two-dimensional (2D) materials with robust intrinsic ferromagnetism is highly desirable due to their potential applications in spintronics devices. In this work, we identify a ...more

11

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Exploring the Mechanical Anisotropy and Ideal Strengths of Tetragonal B4CO4

Baobing Zheng, Meiguang Zhang, Canjun Wang

2017, Materials - Article

First-principles calculations were employed to study the mechanical properties for the recently proposed tetragonal B₄CO₄ (t-B₄CO₄). The calculated structural parameters and elastic constants o...more

10

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Mechanical strength and origin of the strengthening effect of tantalum in superhard W0.5Ta0.5B monoboride

Meiguang Zhang, Haiyan Yan, Yun Zhang, Qun Wei

2018, Ceramics International - Article

Tungsten borides with excellent mechanical properties have been recognized as a class of ultrahard compounds in various industrial applications. Here, motivated by the recent experimental work, a quan...more

10

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Ab initio studies of novel carbon nitride phase C2N2(CH2)

Qun Wei, Meiguang Zhang, Lixin Guo, Haiyan Yan, Xuanmin Zhu, Zhengzhe Lin, Ping Guo

2013, Chemical Physics - Article

First principles calculations are used to study the structural, mechanical, and electronic properties of C2N2(CH2). Due to the large bulk modulus and shear modulus, C2N2(CH2) can be regarded as a pote...more

10

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Theoretical investigation on compressibility, electronic and thermodynamic properties of single crystal PtAs2 under high pressure

Haiyan Yan, Meiguang Zhang

2014, Computational Materials Science - Article

A theoretical investigation on compressibility, electronic and thermodynamic properties of recently reported semiconductor PtAs2 at high pressure and high temperature was performed by employing the fi...more

10

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Mechanical properties and atomistic deformation mechanism of spinel-type BeP2N4

Meiguang Zhang, Haiyan Yan, Yaru Zhao, Qun Wei

2014, Computational Materials Science - Article

The anisotropic mechanical properties and atomistic deformation mechanism of incompressible γ-BeP2N4 were comprehensively investigated by first-principles calculations. According to the dependence of ...more

10

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