Author: Tesfamichael, A.B.
Paper Title Page
TUP043 Ab-initio Study of Atomic Scale Interaction Among Nb, Sn, Cl, and O 518
  • A.B. Tesfamichael, T. Arias
    Cornell University, Ithaca, New York, USA
  Funding: Center for Bright Beam (CBB)
We employed a combination of ab-initio calculations and statistical mechanical models to understand the nature of atomic scale interaction among Nb, Sn, Cl, and O. Because of the profound nature of the interaction, we began our study by focusing only on the interaction of Nb with Sn in the absence of Cl and O. Using Density Functional Theory (DFT) we calculated: (1), binding energy of both vacant and interstitial of the super cell for both Nb and Sn atoms (2), rate of diffusion and re-evaporation upon transportation of Sn atom across z-axis from bulk Nb layer (3), electron transfer and electric field upon transportation of Sn atom both across z-axis and xy-plane from bulk Nb layer. Our calculation indicated 30-40% difference from experimental results. Therefore, we conclude that the presence of oxides is important and also Cl impurity can not not be avoided.
DOI • reference for this paper ※  
About • paper received ※ 24 June 2019       paper accepted ※ 04 July 2019       issue date ※ 14 August 2019  
Export • reference for this paper using ※ BibTeX, ※ LaTeX, ※ Text/Word, ※ RIS, ※ EndNote (xml)