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The structural, thermodynamic, mechanical and electronic properties of 5d transitional metal diborides TMB2 (TM=Hf-Au) are systematically investigated by first-principles within density functional theory. For each diboride, three structures are considered, i.e., AlB2, ReB2 and WB2 structure. The calculated lattice parameters are in good agreement with previous theoretical and experimental results. From the calculated formation enthalpy, thermodynamic stability of compounds is predicted and the formation enthalpy increases from HfB2 to AuB2. Among the considered structures, AlB2 structure is the most stable for HfB2 and TaB2; ReB2 structure is the most stable for WB2, ReB2, OsB2, IrB2 and AuB2; WB2 structure is the most stable for PtB2. The ReB2 in ReB2 structure has the largest shear modulus (295 GPa), and is the hardest compound, which is in agreement with previous theoretical and experimental results. The calculated density of states shows that they are all metallic. Their variation trends are discussed.
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Keywords:
- elastic property /
- thermodynamic property /
- frist-principles /
- 5d transitional metal diborides
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[6] Solozhenko V L, Andrault D, Fiquet G, Mezouar M, David C R 2001 Appl. Phys. Lett. 78 1385
[7] Li Q, Wang M, Artem R O, Cui T, Ma Y M 2009 J. Appl. Phys. 105 053514
[8] Li Q, Wang H, Tian Y J, Xia Y, Cui T 2010 J. Appl. Phys. 108 023507
[9] Tian Y J, Xu B, Zhao Z S 2012 Int. J. Refract. Met. Hard Mater. 3 93
[10] Li Q, Wang H, Ma Y M 2009 J. Superhard Mater. 32 192
[11] Usta M, Ozbek I 2005 Surf. Coat. Technol. 194 330
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[14] Gu Q, Krauss G, Steurer W 2008 Adv. Mater. 20 3620
[15] Wang M, Li Y W, Cui T, Ma Y M, Zou G T 2008 Appl. Phys. Lett. 93 101905
[16] Wang Y X 2007 Appl. Phys. Lett. 91 101904
[17] Liang Y, Zhang B 2007 Phys. Rev. B 76 132101
[18] Hao X, Xu Y, Wu Z, Zhou D, Liu X 2006 Phys. Rev. B 74 224112
[19] Chen X Q, Fu C L, Kr\v{c}mar M, Painter G S 2008 Phys. Rev. Lett. 100 196403
[20] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[21] Vanderbilt D 1990 Phys. Rev. B 41 7892
[22] Ceperley D M, Alder B J 1980 Phys. Rev. B 45 566
[23] Monkhorst H J, Pack J D 1977 Phys. Rev. B 13 5188
[24] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[25] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[26] Milman V M P, Winkler D C Allen 1992 Phys. Rev. Mod. 64 1045
[27] Kugai L N 1972 Inorg. Mater. 8 669
[28] Lönnberg B 1988 J. Less-Common. Metals 141 145
[29] Woods H P, Wamner Jr F E, Fox B G 1966 Science 151 75
[30] Obrowski W 1961 Naturwisse Nschaften 48 428
[31] Liang Y C, Yuan X, Zhang W Q 2011 Phys. Rev. B 83 220102
[32] Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115
[33] Hao X F 2008 Ph. D. Dissertation (Beijing: Graduate University of Chinese Academy of Sciences) (in Chinese) [郝险峰 2008 博士学位论文 (北京: 中国科学院研究生院)]
[34] La Placa S J, Post B 1962 Acta Crystallogr. 15 97
[35] Lundstroem T 1968 Ark. Kemi. 30 115
[36] Zhao E J, Meng J, Ma Y M, Wu Z J 2010 Phys. Chem. Chem. Phys. 12 13158
[37] Zhao E J, Wu Z J 2008 J. Solid State Chem. 181 2814
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[1] Teter D M 1998 MRS Bull. 23 22
[2] 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]
[3] 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]
[4] 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
[5] Solozhenko V L, Kurakevych O O, Andrault D, Godec Y L, Mezouar M 2009 Phys. Rev. Lett. 102 015506
[6] Solozhenko V L, Andrault D, Fiquet G, Mezouar M, David C R 2001 Appl. Phys. Lett. 78 1385
[7] Li Q, Wang M, Artem R O, Cui T, Ma Y M 2009 J. Appl. Phys. 105 053514
[8] Li Q, Wang H, Tian Y J, Xia Y, Cui T 2010 J. Appl. Phys. 108 023507
[9] Tian Y J, Xu B, Zhao Z S 2012 Int. J. Refract. Met. Hard Mater. 3 93
[10] Li Q, Wang H, Ma Y M 2009 J. Superhard Mater. 32 192
[11] Usta M, Ozbek I 2005 Surf. Coat. Technol. 194 330
[12] Cumberland R W, Weinberger M B 2005 J. Am. Chem. Soc. 127 7264
[13] Chung H Y, Weinberger M B, Levine J B, Kavner A , Yang J M, Tolbert S H, Kaner R B 2007 Science 316 436
[14] Gu Q, Krauss G, Steurer W 2008 Adv. Mater. 20 3620
[15] Wang M, Li Y W, Cui T, Ma Y M, Zou G T 2008 Appl. Phys. Lett. 93 101905
[16] Wang Y X 2007 Appl. Phys. Lett. 91 101904
[17] Liang Y, Zhang B 2007 Phys. Rev. B 76 132101
[18] Hao X, Xu Y, Wu Z, Zhou D, Liu X 2006 Phys. Rev. B 74 224112
[19] Chen X Q, Fu C L, Kr\v{c}mar M, Painter G S 2008 Phys. Rev. Lett. 100 196403
[20] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[21] Vanderbilt D 1990 Phys. Rev. B 41 7892
[22] Ceperley D M, Alder B J 1980 Phys. Rev. B 45 566
[23] Monkhorst H J, Pack J D 1977 Phys. Rev. B 13 5188
[24] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[25] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[26] Milman V M P, Winkler D C Allen 1992 Phys. Rev. Mod. 64 1045
[27] Kugai L N 1972 Inorg. Mater. 8 669
[28] Lönnberg B 1988 J. Less-Common. Metals 141 145
[29] Woods H P, Wamner Jr F E, Fox B G 1966 Science 151 75
[30] Obrowski W 1961 Naturwisse Nschaften 48 428
[31] Liang Y C, Yuan X, Zhang W Q 2011 Phys. Rev. B 83 220102
[32] Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115
[33] Hao X F 2008 Ph. D. Dissertation (Beijing: Graduate University of Chinese Academy of Sciences) (in Chinese) [郝险峰 2008 博士学位论文 (北京: 中国科学院研究生院)]
[34] La Placa S J, Post B 1962 Acta Crystallogr. 15 97
[35] Lundstroem T 1968 Ark. Kemi. 30 115
[36] Zhao E J, Meng J, Ma Y M, Wu Z J 2010 Phys. Chem. Chem. Phys. 12 13158
[37] Zhao E J, Wu Z J 2008 J. Solid State Chem. 181 2814
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