标题：Ab initio calculation of (001) TiAl3/Al interface
作者：Wang Li; Gong Jianhong; Gao Jun
作者机构：[Wang Li; Gong Jianhong; Gao Jun] Shandong Univ, Sch Mech & Elect & Informat Engn, Weihai 264209, Peoples R China.
会议名称：International Conference on Advanced Engineering Materials and Technology (AEMT2011)
会议日期：JUL 29-31, 2011
来源：MANUFACTURING SCIENCE AND TECHNOLOGY, PTS 1-3
关键词：First-principle calculation; (001) TiAl3/Al interface; Interfacial; adhesion energy
摘要：We employ density functional theory to investigate TiAl3/Al interfaces with the orientation of (001) (Al)//(001)(TiAl3) by electronic structures, relaxed atomic geometries and adhesions. The preferable interfacial atomic structure is that wherein Al atoms continue on the natural stacking sequence of bulk TiAl3. Two types of TiAl3 (001) slabs, Ti-centered, all Al atoms, are adopted to compare interfacial energy, interfacial electronic structure. The calculated adhesion energies Wad of the two types of interface are very close, and are quantitatively in agreement with other calculated results of Al on the carbide and nitride, but much lower than the (111)(Al)[1 (1) over bar0](Al)//(0001)(TiB2)[11 (2) over bar0](TiB2) adhesion energy. We have thoroughly characterized the electronic structure and determined that the metallic Al-3p and Ti-3d bonding constitute the primary interfacial bonding interaction.