【题名】Ab InitioCalculation of (001) TiAl3/Al Interface 【期刊】AdvancedMaterials Research (Volumes 295 - 297) 【作者】Li Wang,Jian Hong Gong, Jun Gao 【页码】1305-1310 【网站】/www.scientific.net/AMR.295-297.1305 【详细】Li Wang etal., 2011, Advanced Materials Research, 295-297, 1305 【出版时间】July,2011 【关键字】 TiAl3/AlInterface, First-Principles Calculations, Interfacial Adhesion Energy 【简介】 We employ density functional theory toinvestigate TiAl3/Al interfaces with the orientation of (001)[100]Al//(001)[100]TiAl3 by electronic structures, relaxed atomic geometriesand adhesions. The preferable interfacial atomic structure is that wherein Alatoms continue on the natural stacking sequence of bulk TiAl3. Two types ofTiAl3 (001) slabs, Ti-centered, all Al atoms, are adopted to compareinterfacial energy, interfacial electronic structure. The calculated adhesionenergies Wad of the two types of interface are very close, and arequantitatively in agreement with other calculated results of Al on the carbideand nitride, but much lower than the (111)Al[1 0]Al//(0001)TiB2[11 0]TiB2adhesion energy. We have thoroughly characterized the electronic structure anddetermined that the metallic Al-3p and Ti-3d bonding constitute the primaryinterfacial bonding interaction.
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