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IrB和IrB2力学性质的第一性原理计算

曾小波 朱晓玲 李德华 陈中钧 艾应伟

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Citation:

IrB和IrB2力学性质的第一性原理计算

曾小波, 朱晓玲, 李德华, 陈中钧, 艾应伟

First-principles calculations of the mechanical properties of IrB and IrB2

Zeng Xiao-Bo, Zhu Xiao-Ling, Li De-Hua, Chen Zhong-Jun, Ai Ying-Wei
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  • 采用平面波赝势密度泛函理论对0100 GPa静水压下P1 -IrB(空间群Pnma)和P5 -IrB2(空间群Pmmn)结构的平衡态晶格常数、弹性常数等性质进行了研究. 研究结果表明,P1 -IrB不可压缩性随着压强的增加而增强;P5 -IrB2 结构在0100 GPa范围内弹性常数、体弹模量、剪切模量均呈现出有规律的变化,当所加压强为50 GPa时,杨氏模量和在b方向的晶格常数发生异常变化. 对零压下P1 -IrB和P5 -IrB2 的电子结构的研究发现,二者均没有一个明显的带隙,主要原因为Ir原子和B原子间的共价作用. 从P1 -IrB和P5 -IrB2的能带结构和态密度图可以发现这两种结构均有金属性.
    We have employed ab-initio plane-wave pseudopotential density functional theory to calculate the equilibrium lattice parameters, elastic constants, under the hydrostatic pressures from 0 to 100 GPa for P1 -IrB with Pnma space group and P5 -IrB2 with Pmmn structures. Results show that the P1 -IrB structure is stable, and the incompressibility is enhanced with the increase of pressure. And the elastic constants, bulk modulus, shear modulus for P5 -IrB2 structure exhibit the regular changes under the hydrostatic pressures from 0 to 100 GPa. But when the pressure becomes 50 GPa, the Young's modulus and the lattice constant in the direction b for P5 -IrB2 structure will change exceptionally. Results show that both are not of obvious band gaps in P1 -IrB and P5 -IrB2 electronic structures under zero pressure, because of the covalent effect between Ir and B atoms. The analysis of band structure and the figure of density of states for P1 -IrB and P5 -IrB2 indicate that the two kinds of structure have metal properties.
    • 基金项目: 国家自然科学基金(批准号:41171175)和四川省高校科研创新团队基金(批准号:12TD008)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 41171175), and the Construction Plan for Scientific Research Innovation Teams of Universities in Sichuan Province (Grant No. 12TD008).
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    Liu Y L, Kong F J, Yang B W, Jiang G 2007 Atca Phys. Sin. 56 5413 (in Chinese) [刘以良, 孔凡杰, 杨缤维, 蒋刚 2007 物理学报 56 5413]

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    Cohen M L 1985 Phys. Rev. B 32 7988

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    [7]

    Solozhenko V L, Dubrovinskaia N A, Dubrovinsky L S 2004 Appl. Phys. Lett. 85 1508

    [8]

    Song H, Zhang Y, Chen C F 2005 Physics 34 414 (in Chinese) [孙弘, 张翼, 陈长风 2005 物理 34 414]

    [9]
    [10]

    Jiang Y L, Zhang B, Pan H 2006 Jiangsu Build. Mater. 1 35 (in Chinese) [姜亚林, 张斌, 潘虎 2006 江苏建材 1 35]

    [11]
    [12]

    Tian Y J, Xu B, Zhao Z S 2012 Int. J. Refract. Met. Hard Mater. 3 93

    [13]
    [14]

    Li Q, Wang H, Ma Y M 2009 J. Superhard Mater. 32 192

    [15]
    [16]
    [17]

    Sproul W D 1996 Science 273 889

    [18]
    [19]

    Zhao Y, He D W, Daemen L L, Shen T D, Schwarz R B, Zhu Y, Bish D L, Huang J, Zhang J, Shen G, Qian J, Zerda T W 2002 J. Mater. Res. 17 3139

    [20]

    Solozhenko V L, Kurakevych O O, Andrault D, Godec Y L, Mezouar M 2009 Phys. Rev. Lett. 102 015506

    [21]
    [22]
    [23]

    Solozhenko V L, Andrault D, Fiquet G, Mezouar M, David C R 2001 Appl. Phys. Lett. 78 1385

    [24]

    Li Q, Wang M, Artem R O, Cui T, Ma Y M 2009 J. Appl. Phys. 105 053514

    [25]
    [26]
    [27]

    Li Q, Wang H, Tian Y J, Xia Y, Cui T 2010 J. Appl. Phys. 108 023507

    [28]

    Li D H, Su W J, Zhu X L 2012 Acta Phys. Sin. 61 023103 (in Chinese) [李德华, 苏文晋, 朱晓玲 2012 物理学报 61 023103]

    [29]
    [30]
    [31]

    Zhu X L, Li D H, Cheng X L 2008 Solid State Commun. 147 301

    [32]

    Yao Y S, John S T, Dennis D, Klug 2009 Phys. Rev. B 80 094106

    [33]
    [34]
    [35]

    Zhao L K, Zhao E J, Wu Z J 2013 Acta Phys. Sin. 62 046201 (in Chinese) [赵立凯, 赵二俊, 武志坚 2013 物理学报 62 046201]

    [36]

    Zhang X H, Gregory E H, William G, Fahrenholtz 2008 Mater. Lett. 62 4251

    [37]
    [38]

    Gu Q, Krauss G, Steurer W 2008 Adv. Mater. 20 3620

    [39]
    [40]

    Rau J V, Latini A 2009 Chem. Mater. 21 1407

    [41]
    [42]

    Alessandro L, Julietta V Rau, Roberto T, Amanda G, Valerio R A 2010 ACS Appl. Mater. Interfaces 2 581

    [43]
    [44]

    Zhao W J, Wang Y X J 2009 Solid State Chem. 182 2880

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    [46]
    [47]

    Wang Y, Chen W, Chen X, Liu X H, Dingc Z H 2012 Alloys and Compounds 538 115

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    Wang D Y, Wang B, Wang Y X 2012 J. Phys. Chem. C 116 21961

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    [50]

    Wang Y C, Lv J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116

    [51]
    [52]
    [53]

    Gui L J, Liu Y L, Wang W T, Zhang Y, Lv G H, Yao J E 2013 Chin. Phys. B 22 106109

    [54]

    Yang C Y, Zhang R 2014 Chin. Phys. B 23 026301

    [55]
    [56]

    Zhang L, Ji G F, Zhao F, Gong Z Z 2011 Chin. Phys. B 20 047102

    [57]
    [58]
    [59]

    Biermann S, Aryasetiawan F, Georges A 2003 Phys. Rev. Lett. 90 086402

    [60]

    Xu G L, Zhu Z H 2008 J. Sichuan Normal University (Natural Science) 31 325 (in Chinese) [徐国亮, 朱正和 2008 四川师范大学学报 31 325]

    [61]
    [62]

    Tian M F, Deng X Y, Fang Z, Dai X 2011 Phys. Rev. B 84 205124

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    [64]
    [65]

    Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, ClarkS J, Payne M C 2002 J. Phys. Condens. Matter 14 2717

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    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 45 566

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    Ceperley D M, Alder B J 1980 Phys. Rev. B 45 566

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    [73]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

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    [75]

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    [76]

    Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748

    [77]
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    [79]

    Peng F, Chen D, Yang X D 2009 Solid State Commun. 149 2135

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出版历程
  • 收稿日期:  2014-02-25
  • 修回日期:  2014-04-18
  • 刊出日期:  2014-08-05

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