Structure and Properties of Novel Superhard C5N:A First-Principles Study

LI Zihe LIU Chao MA Mengdong PAN Yilong ZHAO Zhisheng YU Dongli HE Julong

李子鹤, 刘超, 马梦东, 潘益龙, 赵智胜, 于栋利, 何巨龙. 新型超硬C5N晶体结构及性能的第一性原理研究[J]. 高压物理学报, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606
引用本文: 李子鹤, 刘超, 马梦东, 潘益龙, 赵智胜, 于栋利, 何巨龙. 新型超硬C5N晶体结构及性能的第一性原理研究[J]. 高压物理学报, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606
LI Zihe, LIU Chao, MA Mengdong, PAN Yilong, ZHAO Zhisheng, YU Dongli, HE Julong. Structure and Properties of Novel Superhard C5N:A First-Principles Study[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606
Citation: LI Zihe, LIU Chao, MA Mengdong, PAN Yilong, ZHAO Zhisheng, YU Dongli, HE Julong. Structure and Properties of Novel Superhard C5N:A First-Principles Study[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606

Structure and Properties of Novel Superhard C5N:A First-Principles Study

doi: 10.11858/gywlxb.20170606
Funds: 

National Natural Science Foundation of China 51421091

National Natural Science Foundation of China 51332005

More Information
    Author Bio:

    LI Zihe(1990—), male, doctoral student, major in research of metastable materials.E-mail:lizihelegend@163.com

    Corresponding author: HE Julong(1958—), male, doctor, professor, major in research of metastable materials.E-mail:hjl@ysu.edu.cn
  • 摘要: 通过使用在晶体结构预测方面成熟的粒子群优化算法,提出了6种化学计量比为5:1的氮化碳新相。采用基于密度泛函理论的第一性原理计算研究它们的结构、稳定性、机械性能和电子性质。计算结果表明,在提出的6种结构中,P62m-C5N是能量最稳定的。弹性常数和声子谱计算表明,这些结构在0 GPa时是机械稳定和动力学稳定的。电子计算显示,I41-C5N是金属性的,而其他5种结构是半导体。维氏硬度计算表明,除I41-C5N外,其余氮化碳都为超硬材料。通过形成焓计算,分析认为这6种结构能在目前实验所能达到的高压下合成(19~83 GPa)。

     

  • Figure  1.  Predicted structure graphs of C5N (The spheres in color black and blue represent C and N atoms, respectively.)

    Figure  2.  Formation enthalpy of the newly predicted C5N phases relative to graphite and nitrogenas a function of pressure

    Figure  3.  Phonon dispersion spectrum at 0 GPa

    Figure  4.  Electronic band structures of newly predicted C5N at 0 GPa

    Table  1.   Structure parameters of the newly predicted C5N

    Phase Crystal system Space group Atoms positions Lattice parameters/
    nm
    Density/
    (g·cm-3)
    Cell volume/
    nm3
    P62m-C5N Hexagonal P62m C:6i (0.6686, 0, 0.6851)
    C:4h (0.3333, 0.6667, 0.1846)
    N:2e (0, 0, 0.2520)
    a=0.42610
    c=0.44904
    3.48366 0.0706056
    I41-C5N Tetragonal I41 C:8b (1.3922, 0.3047, 0.2213)
    C:8b (0.8888, 0.3025, 0.5651)
    C:4a (0.5000, -0.5000, 0.6649)
    N:4a (0.5000, -0.5000, 0.3717)
    a=0.56554
    c=0.46199
    3.32925 0.147761
    Pbcn-C5N Orthorhombic Pbcn C:8d (0.8394, 1.1859, 0.6653)
    C:8d (0.9443, 0.5105, 1.3780)
    C:8d (0.7272, 1.4193, 1.3967)
    C:8d (1.4165, 1.4451, 0.5433)
    C:4c (0.5000, 1.3491, 0.7500)
    C:4c (0.5000, 0.8125, 0.7500)
    N:8d (1.3159, 0.7079, 1.4033)
    a=0.69219
    b=0.75985
    c=0.55251
    3.38559 0.290603
    P63cm-C5N Hexagonal P63cm C:12d (0.1549, 0.4103, 0.8667)
    C:12d (0.4099, 0.1542, 0.6931)
    C:6c (0.7822, 0, 0.6486)
    C:4b (0.3333, 0.6667, 0.1247)
    C:4b (0.3333, 0.6667, 0.9413)
    C:2a (0, 0, 0.4143)
    N:6c (0.7847, 0, 0.9101)
    N:2a (0, 0, 0.1519)
    a=0.61546
    c=0.94332
    3.17945 0.309444
    P212121-C5N Orthorhombic P212121 C:4a (-0.4660, 0.3648, 0.0251)
    C:4a (-0.0356, 0.4140, 0.7846)
    C:4a (0.4082, 0.7553, 0.4943)
    C:4a (-0.3026, 0.2316, 0.4965)
    C:4a (-0.3414, 0.7023, 0.9899)
    C:4a (0.4321, 0.3975, 0.5198)
    C:4a (-0.4450, 0.6928, 0.4812)
    C:4a (0.1246, 0.4389, 0.5229)
    C:4a (0.3131, 0.9248, 0.4703)
    C:4a (-0.0722, 0.9907, 0.4778)
    N:4a (-0.2536, 0.8681, 0.9885)
    N:4a (-0.2860, 0.6001, 0.0557)
    a=0.80449
    b=1.40889
    c=0.25659
    3.3830 0.290827
    Pna21-C5N Orthorhombic Pna21 C:4a (0.6262, 0.2909, 0.7966)
    C:4a (0.6669, 0.4999, 0.8488)
    C:4a (0.4457, 0.1191, 0.1296)
    C:4a (0.3513, 0.0085, 0.1102)
    C:4a (0.4412, 0.8115, 0.8592)
    C:4a (0.1030, 0.1609, 0.0666)
    C:4a (0.9757, 0.2005, 0.3318)
    C:4a (0.2617, 0.1527, 0.5419)
    C:4a (0.7486, 0.6235, 0.4587)
    C:4a (0.3119, 0.0399, 0.6076)
    N:4a (0.3225, 0.4796, 0.8604)
    N:4a (0.7712, 0.2000, 0.7768)
    a=0.40299
    b=1.40205
    c=0.51640
    3.3720 0.291776
    下载: 导出CSV

    Table  2.   Calculated independent elastic constants Cij of the newly predicted C5N

    Phase C11/
    GPa
    C22/
    GPa
    C33/
    GPa
    C44/
    GPa
    C55/
    GPa
    C66/
    GPa
    C12/
    GPa
    C13/
    GPa
    C15/
    GPa
    C23/
    GPa
    C25/
    GPa
    P62m-C5N 1194 930 252 113 18
    I41-C5N 649 931 244 247 244 75
    Pbcn-C5N 762 663 822 382 360 364 190 83 165
    P63cm-C5N 873 490 192 170 35
    P212121-C5N 902 847 893 299 341 347 120 93 40 902 847
    Pna21-C5N 891 659 736 289 372 324 86 153 149 891 659
    下载: 导出CSV

    Table  3.   Calculated bulk modulus B, shear modulus G, Young's modulus E and Vickers hardness Hv ofthe newly predicted C5N (Also shown are G/B ratio and Poisson's ratio σ)

    Phase B/GPa G/GPa E/GPa σ G/B Hv/GPa
    P62m-C5N 397 394 888 0.127 0.992 62.5
    I41-C5N 335 238 577 0.213 0.711 30.0
    Pbcn-C5N 347 338 765 0.133 0.973 55.0
    P63cm-C5N 286 267 611 0.144 0.934 44.5
    P212121-C5N 349 354 794 0.121 1.014 59.6
    Pna21-C5N 338 321 731 0.139 0.949 51.6
    下载: 导出CSV
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  • 收稿日期:  2017-06-29
  • 修回日期:  2017-07-08

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