标题：Bulk and (001) surface properties of TiAl3 compound
作者：Wang Li; Gong Jianhong; Gao Jun
作者机构：[Wang Li; Gong Jianhong; Gao Jun] Shandong Univ Weihai, Sch Mech & Elect & Informat Engn, Weihai 264209, Peoples R China.
会议名称：International Conference on Materials and Manufacturing (ICMM 2011)
会议日期：SEP 07-09, 2011
来源：MATERIALS AND MANUFACTURING, PTS 1 AND 2
关键词：bulk and (001) surface of TiAl3; density functional theory; metallic; bonding; nucleation mechanism
摘要：The structural and electronic properties of bulk and (001) surface of TiAl3 have been examined by the first-principles total-energy pseudopotential method based on density functional theory. The lattice constants and heat of formation of bulk TiAl3 we obtained are in good agreement with the experimental and other theoretical values. The calculated bulk properties indicates that bonding nature in TiAl3 is a combination of metallic and ionic, in which the metallic bonding become the predominate one, the strongest hybridization exist in the DO22 structure, the Al-3p and Ti-3d bonding of TiAl3 play the dominant role in hybridization. The structural relaxation and surface energy for (001) slab have been simulated to make sure the stability of slabs with different atomic layers. Compared to TiB2 (0001) slab, TiAl3 surfaces shows smaller structural relaxation and lower surface energy, furthermore, the charge redistribution of (001) slab shows almost the same characteristics as bulk TiAl3, which confirms structural stability of TiAl3 with (001) slab. This present work makes a beneficial attempt at exploring TiAl3 surface as an ab initio method for studying possible nucleation mechanism of Aluminum on it.