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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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Al-Ti-B合金中TiB2和AlB2的从头算研究
, PP. 235-238
Keywords: Al-Ti-B合金,TiB2,AlB2,几何构型
Abstract:
用abinitio分子轨道HF方法、MP2方法和密度泛函(DFT)方法对Al-Ti-B中间合金主要形核粒子TiB2和AlB2各种可能的几何构型分别进行全优化,得到其稳定的几何构型和电子结构通过能量计算得知,存在同一体系Al-Ti-B合金中,TiB2是稳定的,说明TiB2的形核遗传性表现得很明显;由于AlB2体系能量较高,所以是相对不稳定的,产生了变异.这和实验结果相一致.并对TiB2和AlB2易聚集成团作出合理解释
| [1] | Abdel-Hamid A A. Z Metallkde, 1989; 34: 247
|
| [2] | Jones G P, Pearson J. Metall Trans, 1976; 7B: 223
|
| [3] | McCartney D G. Int Mater Rev, 1989; 34: 247
|
| [4] | Birch M E J, Fisher P. Aluminium Technology, London:The Institute of Metals, 1986: 117
|
| [5] | Guzowaski M M, Sigworth G K, Sentner D A. MetallTrans, 1987; 18A: 603
|
| [6] | Spittle J A, Sadli S. Cast Metals, 1995; 7: 247
|
| [7] | Birch M E J, Cowed A J J. Solidification Processing, London: The Institute of Metals, 1988: 149
|
| [8] | McElvany S W, Cassady C J J. Phys Chem, 1990; 94: 2057
|
| [9] | Chevel R, Hirrien M, Sergent M. Polyhedron, 1986; 5: 87
|
| [10] | Mitchell P C H, Wear 1984; 100: 281
|
| [11] | Chianell R R. Catal Rev-Sci Eng, 1984; 26: 361
|
| [12] | Becke A D. J Chem Phys, 1993; 98: 5648
|
| [13] | Becke A D. J Chem Phys, 1988; 88: 1053
|
| [14] | Kohn W, Sham L J. Phys Rev, 1965; 140: 1133
|
| [15] | Lee C, Yang W, Pars R G. Phys Rev, 1988; 37B: 785
|
| [16] | Becke D A. Phys Rev, 1988; 38: 3 098
|
| [17] | Miehlich B, Savin A, Stoll H, Preuss H. Chem Phys Lett,1989; 157: 200
|
| [18] | McGartney D G. Int Mater Rev,1989; 34: 247m
|
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