- 必威体育下载

姓名
邮箱
手机号码
标题
留言内容
验证码

摘要

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.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
2.
3.
4.

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.

Authors and contacts

1.
2.
3.
4.

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).

参考文献

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]
[51]
[52]
[53]
[54]
[55]
[56]
[57]
[58]
[59]
[60]
[61]
[62]
[63]
[64]
[65]
[66]
[67]
[68]
[69]
[70]
[71]
[72]
[73]
[74]
[75]
[76]
[77]
[78]
[79]
[80]
[81]
[82]
[83]
[84]
[85]
[86]
[87]
[88]
[89]
[90]
[91]
[92]
[93]
[94]
[95]
[96]
[97]
[98]
[99]
[100]
[101]
[102]
[103]
[104]
[105]
[106]
[107]
[108]
[109]
[110]
[111]
[112]
[113]
[114]
[115]
[116]
[117]
[118]
[119]
[120]
[121]
[122]
[123]
[124]
[125]
[126]
[127]
[128]
[129]
[130]
[131]
[132]
[133]
[134]
[135]
[136]
[137]
[138]
[139]
[140]
[141]
[142]
[143]
[144]
[145]
[146]
[147]
[148]
[149]
[150]
[151]
[152]
[153]
[154]
[155]
[156]
[157]
[158]
[159]
[160]
[161]

施引文献

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]
[51]
[52]
[53]
[54]
[55]
[56]
[57]
[58]
[59]
[60]
[61]
[62]
[63]
[64]
[65]
[66]
[67]
[68]
[69]
[70]
[71]
[72]
[73]
[74]
[75]
[76]
[77]
[78]
[79]
[80]
[81]
[82]
[83]
[84]
[85]
[86]
[87]
[88]
[89]
[90]
[91]
[92]
[93]
[94]
[95]
[96]
[97]
[98]
[99]
[100]
[101]
[102]
[103]
[104]
[105]
[106]
[107]
[108]
[109]
[110]
[111]
[112]
[113]
[114]
[115]
[116]
[117]
[118]
[119]
[120]
[121]
[122]
[123]
[124]
[125]
[126]
[127]
[128]
[129]
[130]
[131]
[132]
[133]
[134]
[135]
[136]
[137]
[138]
[139]
[140]
[141]
[142]
[143]
[144]
[145]
[146]
[147]
[148]
[149]
[150]
[151]
[152]
[153]
[154]
[155]
[156]
[157]
[158]
[159]
[160]
[161]

[1]	张硕鑫, 刘士余, 严达利, 余浅, 任海涛, 于彬, 李德军.Ta_1–xHf_xC和Ta_1–xZr_xC固溶体的结构稳定性和力学性质的第一性原理研究. 必威体育下载 , 2021, 70(11): 117102.doi:10.7498/aps.70.20210191
[2]	胡雪兰, 卢睿智, 王智隆, 王亚如.Re对Ni₃Al微观结构及力学性质影响的第一原理研究. 必威体育下载 , 2020, 69(10): 107101.doi:10.7498/aps.69.20200097
[3]	付现凯, 陈万骐, 姜钟生, 杨波, 赵骧, 左良.Ti₃O₅弹性、电子和光学性质的第一性原理研究. 必威体育下载 , 2019, 68(20): 207301.doi:10.7498/aps.68.20190664
[4]	王雪飞, 马静婕, 焦照勇, 张现周.Ti3(SnxAl1-x)C2固溶体电学、力学和热学性能的理论研究. 必威体育下载 , 2016, 65(20): 206201.doi:10.7498/aps.65.206201
[5]	陈立晶, 李维学, 戴剑锋, 王青.Mn-N共掺p型ZnO的第一性原理计算. 必威体育下载 , 2014, 63(19): 196101.doi:10.7498/aps.63.196101
[6]	邓胜华, 姜志林.F, Na共掺杂p型ZnO的第一性原理研究. 必威体育下载 , 2014, 63(7): 077101.doi:10.7498/aps.63.077101
[7]	李万俊, 方亮, 秦国平, 阮海波, 孔春阳, 郑继, 卞萍, 徐庆, 吴芳.Ag-N共掺p型ZnO的第一性原理研究. 必威体育下载 , 2013, 62(16): 167701.doi:10.7498/aps.62.167701
[8]	孟凡顺, 赵星, 李久会.B掺入Cu∑5晶界间隙位性质的第一性原理研究. 必威体育下载 , 2013, 62(11): 117102.doi:10.7498/aps.62.117102
[9]	姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛.第一性原理研究Te-N共掺p型ZnO. 必威体育下载 , 2012, 61(17): 176105.doi:10.7498/aps.61.176105
[10]	袁娣, 黄多辉, 罗华锋.Be, O共掺杂实现p型AlN的第一性原理研究. 必威体育下载 , 2012, 61(14): 147101.doi:10.7498/aps.61.147101
[11]	代云雅, 杨莉, 彭述明, 龙兴贵, 周晓松, 祖小涛.金属氢化物力学性能的第一性原理研究. 必威体育下载 , 2012, 61(10): 108801.doi:10.7498/aps.61.108801
[12]	李青坤, 孙毅, 周玉, 曾凡林.第一性原理研究bct-C4碳材料的强度性质. 必威体育下载 , 2012, 61(9): 093104.doi:10.7498/aps.61.093104
[13]	李青坤, 孙毅, 周玉, 曾凡林.第一性原理研究hcp-C3碳体环材料的力学性质. 必威体育下载 , 2012, 61(4): 043103.doi:10.7498/aps.61.043103
[14]	李德华, 苏文晋, 朱晓玲.BC5力学性质的第一性原理计算. 必威体育下载 , 2012, 61(2): 023103.doi:10.7498/aps.61.023103
[15]	袁娣, 罗华锋, 黄多辉, 王藩侯.Zn,O共掺杂实现p型AlN的第一性原理研究. 必威体育下载 , 2011, 60(7): 077101.doi:10.7498/aps.60.077101
[16]	王晓中, 林理彬, 何捷, 陈军.第一性原理方法研究He掺杂Al晶界力学性质. 必威体育下载 , 2011, 60(7): 077104.doi:10.7498/aps.60.077104
[17]	李德华, 朱晓玲, 苏文晋, 程新路.PtN2的结构和力学性质的第一性原理计算. 必威体育下载 , 2010, 59(3): 2004-2009.doi:10.7498/aps.59.2004
[18]	杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春.p型K:ZnO导电机理的第一性原理研究. 必威体育下载 , 2008, 57(11): 7151-7156.doi:10.7498/aps.57.7151
[19]	丁少锋, 范广涵, 李述体, 肖冰.氮化铟p型掺杂的第一性原理研究. 必威体育下载 , 2007, 56(7): 4062-4067.doi:10.7498/aps.56.4062
[20]	张金奎, 邓胜华, 金慧, 刘悦林.ZnO电子结构和p型传导特性的第一性原理研究. 必威体育下载 , 2007, 56(9): 5371-5375.doi:10.7498/aps.56.5371

计量

文章访问数:6704
PDF下载量:555
被引次数:0

搜索

留言板

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

摘要

Abstract

作者及机构信息

1.
2.
3.
4.

Authors and contacts

1.
2.
3.
4.

参考文献

施引文献

目录

计量

作者中心

必威betway88欢迎你

关于期刊

关于我们

搜索

留言板

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

摘要

Abstract

作者及机构信息

1.2.3.4.

Authors and contacts

1.2.3.4.

参考文献

施引文献

目录

计量

出版历程

作者中心

必威betway88欢迎你

关于期刊

关于我们

1.
2.
3.
4.

1.
2.
3.
4.