The nature and the mechanism of the film interaction with the substrate at the film/substrate interface are still far from being fully understood.Here,we demonstrate an ab initio investigation of the thermodynamic dri...The nature and the mechanism of the film interaction with the substrate at the film/substrate interface are still far from being fully understood.Here,we demonstrate an ab initio investigation of the thermodynamic driving force across the initial phase among amorphous and crystalline structures in the film formation of TiN on an alumina substrate.Combining ab initio molecular dynamics(AIMD)and density functional theory(DFT),it provides evidence that the amorphous TiN indeed becomes thermodynamically stable at finite length scales(0.6 nm)as the conductive and adhesive layer on am-Al_(2)O_(3).展开更多
基金support from the Supercomputing Center/Korea Institute of Science and Technology Information with supercomputing resources(KSC-2018-C3-0017)from the joint program for Samsung Electronics Co.,Ltd(SEC),from BK21PLUS SNU Materials Division for Educating Creative Global Leaders(21A20131912052)+2 种基金from the National Research Foundation of Korea(NRF)grant funded by the Korea Government(No.RIAM 2019R1A2C2005098)the Ministry of Science,ICT and Future Planning(2017M3D1A1040688)Hwanyeol Park acknowledges support from the Supercomputing Center/Korea Institute of Science and Technology Information with supercomputing resources(KSC-2019-CRE-0148).
文摘The nature and the mechanism of the film interaction with the substrate at the film/substrate interface are still far from being fully understood.Here,we demonstrate an ab initio investigation of the thermodynamic driving force across the initial phase among amorphous and crystalline structures in the film formation of TiN on an alumina substrate.Combining ab initio molecular dynamics(AIMD)and density functional theory(DFT),it provides evidence that the amorphous TiN indeed becomes thermodynamically stable at finite length scales(0.6 nm)as the conductive and adhesive layer on am-Al_(2)O_(3).
