5d过渡金属二硼化物的结构和热、力学性质的第一性原理计算

赵立凯; 赵二俊; 武志坚

doi:10.7498/aps.62.046201

摘要

利用基于密度泛函理论的第一性原理系统地研究了5d过渡金属二硼化物TMB2 (TM=Hf–Au) 的结构、热学、力学和电学性质. 我们考虑了三种结构, 分别为AlB2, ReB2和WB2结构. 计算得到的晶格常数与先前的理论和实验研究符合得很好. 通过计算生成焓预测了化合物的热力学稳定性; 从HfB2到AuB2, 生成焓的整体趋势是逐渐增加的. 在所考虑的结构中, 对HfB2和TaB2, AlB2结构是最稳定的; 对WB2, ReB2, OsB2, IrB2和AuB2, ReB2结构是最稳定的; 对PtB2, WB2结构是最稳定的. 在所考虑的化合物中, ReB2结构的ReB2具有最大的剪切模量(295 GPa), 是最硬的化合物, 与先前的理论和实验结果相符. 计算得到的总态密度显示所有结构都具有金属特性. 讨论了系列化合物的变化趋势.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
内蒙古工业大学理学院, 呼和浩特 010051;

2.
中国科学院长春应用化学研究所, 稀土资源利用国家重点实验室, 长春 130022

基金项目: 国家自然科学基金(批准号:21261013)、内蒙古自治区自然科学基金(批准号:2011BS0104)和内蒙古工业大学科学研究计划(批准号:ZD201117)资助的课题.

Authors and contacts

1.
College of Science, Inner Mongolia University of Technology, Hohhot 010051, China;

2.
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 21261013), the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant No. 2011BS0104), and the Key Science Research Project of Inner Mongolia University of Technology, China (Grant No. ZD201117).

参考文献

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[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)]
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[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

施引文献

[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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