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

doi:10.7498/aps.63.153101

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:

Authors and contacts

1.
College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610066, China;
2.
College of Electronic Information Engineering, Chengdu University, Chengdu 610106, China;
3.
School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;
4.
College of Life Science, Sichuan University, Chengdu 610064, China
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).

References

[1]	Teter D M 1998 MRS Bull. 23 22
[2]
[3]	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]
[4]
[5]	Cohen M L 1985 Phys. Rev. B 32 7988
[6]
[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
[45]
[46]
[47]	Wang Y, Chen W, Chen X, Liu X H, Dingc Z H 2012 Alloys and Compounds 538 115
[48]	Wang D Y, Wang B, Wang Y X 2012 J. Phys. Chem. C 116 21961
[49]
[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
[63]
[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
[66]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 45 566
[67]
[68]
[69]	Ceperley D M, Alder B J 1980 Phys. Rev. B 45 566
[70]	Perdew J P, Burke K, Zunger A 1981 Phys. Rev. B. 23 5048
[71]
[72]
[73]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[74]
[75]	Monkhorst H J, Pack J D 1977 Phys. Rev. B 13 5188
[76]	Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[77]
[78]
[79]	Peng F, Chen D, Yang X D 2009 Solid State Commun. 149 2135
[80]
[81]	Wang D Y 2013 M. S. Thesis (Kaifeng:Henan University) (in Chinese) [王德玉2013硕士学位论文(开封: 河南大学)]
[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]

Cited By

[1]	Teter D M 1998 MRS Bull. 23 22
[2]
[3]	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]
[4]
[5]	Cohen M L 1985 Phys. Rev. B 32 7988
[6]
[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
[45]
[46]
[47]	Wang Y, Chen W, Chen X, Liu X H, Dingc Z H 2012 Alloys and Compounds 538 115
[48]	Wang D Y, Wang B, Wang Y X 2012 J. Phys. Chem. C 116 21961
[49]
[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
[63]
[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
[66]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 45 566
[67]
[68]
[69]	Ceperley D M, Alder B J 1980 Phys. Rev. B 45 566
[70]	Perdew J P, Burke K, Zunger A 1981 Phys. Rev. B. 23 5048
[71]
[72]
[73]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[74]
[75]	Monkhorst H J, Pack J D 1977 Phys. Rev. B 13 5188
[76]	Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[77]
[78]
[79]	Peng F, Chen D, Yang X D 2009 Solid State Commun. 149 2135
[80]
[81]	Wang D Y 2013 M. S. Thesis (Kaifeng:Henan University) (in Chinese) [王德玉2013硕士学位论文(开封: 河南大学)]
[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]	Zhang Shuo-Xin, Liu Shi-Yu, Yan Da-Li, Yu Qian, Ren Hai-Tao, Yu Bin, Li De-Jun. First-principles study of structural stability and mechanical properties of Ta_1–_xHf_xC and Ta_1–_xZr_xC solid solutions. Acta Physica Sinica, 2021, 70(11): 117102. doi: 10.7498/aps.70.20210191
[2]	Hu Xue-Lan, Lu Rui-Zhi, Wang Zhi-Long, Wang Ya-Ru. First-principles study on effect of Re on micro structure and mechanical properties of Ni₃Al intermetallics. Acta Physica Sinica, 2020, 69(10): 107101. doi: 10.7498/aps.69.20200097
[3]	Fu Xian-Kai, Chen Wan-Qi, Jiang Zhong-Sheng, Yang Bo, Zhao Xiang, Zuo Liang. First-principles investigation on elastic, electronic, and optical properties of Ti₃O₅. Acta Physica Sinica, 2019, 68(20): 207301. doi: 10.7498/aps.68.20190664
[4]	Wang Xue-Fei, Ma Jing-Jie, Jiao Zhao-Yong, Zhang Xian-Zhou. Theoretical studies of electronic, mechanical and thermal properties of Ti3(SnxAl1-x)C2 solid solutions. Acta Physica Sinica, 2016, 65(20): 206201. doi: 10.7498/aps.65.206201
[5]	Chen Li-Jing, Li Wei-Xue, Dai Jian-Feng, Wang Qing. First-prinicples study of Mn-N co-doped p-type ZnO. Acta Physica Sinica, 2014, 63(19): 196101. doi: 10.7498/aps.63.196101
[6]	Deng Sheng-Hua, Jiang Zhi-Lin. First-principles study on p-type ZnO codoped with F and Na. Acta Physica Sinica, 2014, 63(7): 077101. doi: 10.7498/aps.63.077101
[7]	Li Wan-Jun, Fang Liang, Qin Guo-Ping, Ruan Hai-Bo, Kong Chun-Yang, Zheng Ji, Bian Ping, Xu Qing, Wu Fang. First-principles study of Ag-N dual-doped p-type ZnO. Acta Physica Sinica, 2013, 62(16): 167701. doi: 10.7498/aps.62.167701
[8]	Meng Fan-Shun, Zhao Xing, Li Jiu-Hui. The first-principles study on properties of B-doped at interstitial site of Cu∑5 grain boundary. Acta Physica Sinica, 2013, 62(11): 117102. doi: 10.7498/aps.62.117102
[9]	Yao Guang-Rui, Fan Guang-Han, Zheng Shu-Wen, Ma Jia-Hong, Chen Jun, Zhang Yong, Li Shu-Ti, Su Shi-Chen, Zhang Tao. First-principles study of p-type ZnO by Te-N codoping. Acta Physica Sinica, 2012, 61(17): 176105. doi: 10.7498/aps.61.176105
[10]	Yuan Di, Huang Duo-Hui, Luo Hua-Feng. First-principles study of Be, O codoped p-type AlN. Acta Physica Sinica, 2012, 61(14): 147101. doi: 10.7498/aps.61.147101
[11]	Dai Yun-Ya, Yang Li, Peng Shu-Ming, Long Xing-Gui, Zhou Xiao-Song, Zu Xiao-Tao. First-principles calculation for mechanical properties of metal dihydrides. Acta Physica Sinica, 2012, 61(10): 108801. doi: 10.7498/aps.61.108801
[12]	Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin. First principles study of the uniaxial compressive strength of bct-C4 carbon allotrope. Acta Physica Sinica, 2012, 61(9): 093104. doi: 10.7498/aps.61.093104
[13]	Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin. First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring. Acta Physica Sinica, 2012, 61(4): 043103. doi: 10.7498/aps.61.043103
[14]	Li De-Hua, Su Wen-Jin, Zhu Xiao-Ling. First-principles calculations for the mechanical properties of BC5. Acta Physica Sinica, 2012, 61(2): 023103. doi: 10.7498/aps.61.023103
[15]	Yuan Di, Luo Hua-Feng, Huang Duo-Hui, Wang Fan-Hou. First-principles study of Zn,O codoped p-type AlN. Acta Physica Sinica, 2011, 60(7): 077101. doi: 10.7498/aps.60.077101
[16]	He Jie, Chen Jun, Wang Xiao-Zhong, Lin Li-Bin. The first principles study on mechanical propertiesof He doped grain boundary of Al. Acta Physica Sinica, 2011, 60(7): 077104. doi: 10.7498/aps.60.077104
[17]	Li De-Hua, Zhu Xiao-Ling, Su Wen-Jin, Cheng Xin-Lu. First-principles calculations for the structure and mechanical properties of PtN2. Acta Physica Sinica, 2010, 59(3): 2004-2009. doi: 10.7498/aps.59.2004
[18]	Yang Yin-Tang, Wu Jun, Cai Yu-Rong, Ding Rui-Xue, Song Jiu-Xu, Shi Li-Chun. First principles investigation on conductivity mechanism of p-type K:ZnO. Acta Physica Sinica, 2008, 57(11): 7151-7156. doi: 10.7498/aps.57.7151
[19]	Zhang Jin-Kui, Deng Sheng-Hua, Jin Hui, Liu Yue-Lin. First-principle study on the electronic structure and p-type conductivity of ZnO. Acta Physica Sinica, 2007, 56(9): 5371-5375. doi: 10.7498/aps.56.5371
[20]	Ding Shao-Feng, Fan Guang-Han, Li Shu-Ti, Xiao Bing. First-principles study of the p-type doped InN. Acta Physica Sinica, 2007, 56(7): 4062-4067. doi: 10.7498/aps.56.4062

Catalog

Vol. 63, Issue 15 - 2014-08-05

Metrics

Abstract views: 5979
PDF Downloads: 550
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板