Atomistic Mechanisms of Binary Alloy Surface Segregation From Nanoseconds to Seconds Using Accelerated Dynamics

  title={Atomistic Mechanisms of Binary Alloy Surface Segregation From Nanoseconds to Seconds Using Accelerated Dynamics},
  author={Richard B. Garza and Jiyoung Lee and Mai H. Nguyen and Andrew Garmon and Danny Perez and Meng Li and Judith C. Yang and Graeme A Henkelman and Wissam A. Saidi},
  journal={SSRN Electronic Journal},
Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect on alloy corrosion and catalytic reactions occurring on overlapping timescales. In this work, CuNi bimetallic alloys representing (100) surface facets are annealed in vacuum using atomistic simulations to observe the effect of vacancy diffusion on surface separation. We employ multitimescale methods to sample the… 

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