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采用基于密度泛函理论的第一性原理平面波赝势法，计算研究了Au-Sn二元系金属间化合物的生成焓、结合能、电子结构、弹性性质和结构稳定性. 计算结果表明：Au5Sn合金的生成焓最小，说明Au5Sn较容易生成，但Au5Sn在热力学和力学上是不稳定的；AuSn2和AuSn4的键合作用较强，弹性模量、剪切模量均大于AuSn和Au5Sn；从电子结构的角度，AuSn2和AuSn4 的成键主要来自于Au原子d 轨道与Sn原子p轨道的杂化；而AuSn以Sn–Sn键的相互作用为主，Au5Sn相中Au 的占比较大，导致Au–Au共价键发挥作用，抑制了Sn导带p电子的成键.
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关键词:
- 电子结构 /
- 弹性性质 /
- 第一性原理 /
- Au-Sn金属间化合物
A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the energies, electronic structures, and elastic properties of intermetallic compounds of Au-Sn system. The enthalpies of formation, the cohesive energies, and elastic constants of these compounds are estimated from the electronic structure calculations, and their structural stabilities are also analyzed. The results show that the Au5Sn compound is unstable with respect to other compounds, and the bonding effects of AuSn2 and AuSn4 are stronger than those of AuSn and Au5Sn, for there are the strong hybridizations between Au and Sn atoms in AuSn2 and AuSn4 compounds. The main bonding effect of AuSn is Sn–Sn bonding interaction, and due to the Au content being maximal in Au5Sn the bonding of p electrons in Sn conduction band is suppressed by the covalent bonding of Au–Au.-
Keywords:
- electronic structure /
- elastic properties /
- first-principles calculations /
- Au-Sn intermetallic
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[33] Svane A, Temmerman W M, Szotek Z 2000 Phys. Rev. B 62 13394
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[1] Huan Y T, Zheng D X 1990 Electronic Materials and Technology (Xi’an: Xi’an Jiaotong University Press) p33 (in Chinese) [黄运添, 郑德修 1990 电子材料与工艺学 (西安: 西安交通大学出版社)第33页]
[2] Zhang Z X, Li X X, Zhao H 2009 Vac. Electron. 4 81 (in Chinese) [张振霞, 李秀霞, 赵嵩 2009 真空电子技术 4 81]
[3] Cheng D M, Ma F Y, Duan Z Y, Wang L J 2006 Electron Packag. 11 12 (in Chinese) [程东明, 马凤英, 段智勇, 王立军 2006 电子与封装 11 12]
[4] Ming W J, Xuan T P 2009 Metal. Funct. Mater. 2 55 (in Chinese) [闵文锦, 宣天鹏 2009 金属功能材料 2 55]
[5] Oppermann H, Zschech E, Whelan C, Mikolajick T 2005 Materials for Information Technology (London: Springer-Verlag) pp377–390
[6] Ciulik J, Notis M R 1993 J. Alloys Compd. 191 71
[7] Liu Z G, Chen D Q, Luo X M 2005 Prec. Met. 26 62 (in Chinese) [刘泽光, 陈登权, 罗锡明 2005 贵金属 26 62]
[8] Tsai J Y, Chang C W, Shieh Y C, Hu Y C, Kao C R 2005 J. Electron Mater. 34 182
[9] Zhang G S, Jing H Y, Xu L Y, Wei J, Han Y D 2009 J. Alloys Compd. 476 138
[10] Buene L, Falkenberg Arell H, Gjnnes J 1980 Thin Solid Films 67 95
[11] Su J F, Song H Y, An M R 2013 Acta Phys. Sin. 62 063103 (in Chinese) [苏锦芳, 宋海洋, 安敏荣 2013 62 063103]
[12] Wei Y W, Yang Z X 2008 Acta Phys. Sin. 57 7139 (in Chinese) [魏彦薇, 杨宗献 2008 57 7139]
[13] Wang M M, Ning H, Tao X M, Tan M Q 2011 Acta Phys. Sin. 60 047301 (in Chinese) [王芒芒, 宁华, 陶向明, 谭明秋 2011 60 047301]
[14] Hu Z Y, Wang P Y, Hou Z L, Shao X H 2012 Chin. Phys. B 21 126803
[15] Hou X H, Hu S J, Li W S, Ru Q, Yu H W, Huang Z W 2008 Chin. Phys. B 17 3422
[16] Charlton J S, Cordey-Hayes M, Harris I R 1970 J. Les. Comm. Met. 20 105
[17] Rodewald U C, Hoffmann R D, Wu Z, Poettgen R 2006 Z. Naturforsch. 61 108
[18] Kubiak R, Wolcyrz M, Gohle R 1984 J. Les. Comm. Met. 97 265
[19] Abrahams S C 2006 Acta Crystallogr. B 62 26
[20] Payne M C, Clarke L J 1992 Comput. Phys. Commun. 72 14
[21] Segall M D, Lindan P J D, Probert M J 2002 J. Phys.: Condens. Matter 14 2717
[22] Marlo M, Milman V 2000 Phys. Rev. B 62 2899
[23] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[24] Stojkovi M, Koteski V, Belovšević-Čavor J 2008 Phys. Rev. B 77 193
[25] Kellou A, Feraoun H I, Grosdidier T 2004 Acta Mater. 52 3263
[26] Nic J P, Zhang S, Mikkola D E 1990 Scripta Mater. 24 1099
[27] Chen C B 2002 M. S. Dissertation (Jilin: Jilin University) (in Chinese) [陈长波 2002 硕士学位论文(吉林: 吉林大学)]
[28] Born M, Huang K 1998 Dynamical Theory of Crystal Lattices (Oxford: Oxford University) pp245–249
[29] Nye J F 1964 Physical Properties of Crystal (Oxford: Clarendon) pp168–171
[30] Tsuchiya T, Yamanaka T, Matsui M 2000 Phys. Chem. Miner. 27 149
[31] Xiang S K 2003 M. S. Dissertation (Mianyang: China Academy of Engineering Physics) (in Chinese) [向士凯 2003 硕士学位论文(绵阳: 中国工程物理研究院)]
[32] Guo Y D 2007 Ph. D. Dissertation (Chengdu: Sichuan University) (in Chinese) [郭云东 2007 博士学位论文(成都: 四川大学)]
[33] Svane A, Temmerman W M, Szotek Z 2000 Phys. Rev. B 62 13394
[34] Prodan I D, Scuseria G E, Martin R L 2006 Phys. Rev. B 73 045104
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