Density functional theory was employed to investigate the bismuth segregation at Cu/Cu3Sn（010） interface. Five initial constructions were introduced by adopting the adhesion energy criterion. Among them, the so-call...Density functional theory was employed to investigate the bismuth segregation at Cu/Cu3Sn（010） interface. Five initial constructions were introduced by adopting the adhesion energy criterion. Among them, the so-called ＂between-Cu＂ construction in which the interface Cu atoms of Cu slab locate along Cu-Cu bond direction in Cu3Sn slab was found to be the most energy-favored at an adhesion energy of 1.96 J/m^2. Based on this construction, five possible segregation sites were examined, and the most likely segregation site was determined with adhesion energy as low as 1.06 J/m^2, which was almost half of the initial one. Comparing with other sitest adhesion energies, it was concluded that size effect took a large part in embrittlement. The analyses of atomic structure and electronic density revealed that the slabs shifted away from interfaces due to bismuth segregation, and the atoms around Bi atom were Dressed away. This calculated work agreed aualitativelv with reported experimental results.展开更多
基金supports fromthe National Basic Research Program of China (Nos.2006CB605103 and 2010CB631006)the Hundred Talents Program of the Chinese Academy of Sciences,and the Liaoning Natural Science Foundation of China (No.20082015)
文摘Density functional theory was employed to investigate the bismuth segregation at Cu/Cu3Sn（010） interface. Five initial constructions were introduced by adopting the adhesion energy criterion. Among them, the so-called ＂between-Cu＂ construction in which the interface Cu atoms of Cu slab locate along Cu-Cu bond direction in Cu3Sn slab was found to be the most energy-favored at an adhesion energy of 1.96 J/m^2. Based on this construction, five possible segregation sites were examined, and the most likely segregation site was determined with adhesion energy as low as 1.06 J/m^2, which was almost half of the initial one. Comparing with other sitest adhesion energies, it was concluded that size effect took a large part in embrittlement. The analyses of atomic structure and electronic density revealed that the slabs shifted away from interfaces due to bismuth segregation, and the atoms around Bi atom were Dressed away. This calculated work agreed aualitativelv with reported experimental results.
