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

@article{Garza2021AtomisticMO,
  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},
  year={2021}
}
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… 

Figures from this paper

References

SHOWING 1-10 OF 55 REFERENCES
Atomistic simulations of surface diffusion and segregation in ceramics
Abstract We demonstrate two approaches to studying processes of diffusion and segregation on the surface of oxides and ceramics. When simulating surface diffusion the activation barriers are often so
Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles.
TLDR
The adaptive kinetic Monte Carlo (AKMC) method is used to model the segregation dynamics in PdAu NPs over experimentally relevant time scales, and the origin of kinetic stability of the core@shell and random alloy NPs at the atomic level is revealed.
Closing the gap between experiment and theory: crystal growth by temperature accelerated dynamics.
TLDR
Using the temperature accelerated dynamics method, the deposition of 4 monolayers of Ag/Ag(100) at the rate of 0.075 ML/s is simulated, thus obtaining a boost of several orders of magnitude with respect to ordinary molecular dynamics.
Kinetic Monte Carlo Study of Li Intercalation in LiFePO 4
Even as a commercial cathode material, LiFePO4 remains of tremendous research interest for understanding Li intercalation dynamics. The partially lithiated material spontaneously separates into
Extending the Time Scale in Atomistic Simulation of Materials Annual Re-views in Materials Research
▪ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been a daunting task owing to the time-scale limitations of the molecular dynamics method. We discuss
Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method.
  • Foiles
  • Materials Science, Medicine
    Physical review. B, Condensed matter
  • 1985
The surface composition of Ni-Cu alloys has been calculated as a function of atomic layer, crystal face, and bulk composition at a temperature of 800 K. The results show that the composition varies
A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential
Abstract In this atomistic study on the copper–nickel system, a new embedded-atom alloy potential between copper and nickel is fitted to experimental data on the mixing enthalpy, taking available
Surface composition and surface cluster size distribution of Cu-Ni alloys via a monte carlo method
Abstract A Monte Carlo simulation of the Cu-Ni alloy surface was performed in order to determine surface composition and surface atom arrangement as a function of bulk composition, surface
The parallel replica dynamics method – Coming of age
TLDR
The usefulness of the ParRep method is demonstrated by presenting different examples of materials simulations where access to long timescales was essential to study the physical regime of interest and discuss practical considerations that must be addressed to carry out these simulations.
Investigation of the interplay of nickel dissolution and copper segregation in Ni/Cu(1 1 1) system
Abstract The effect of segregation on the dissolution of a thin Ni layer (3–14 equivalent-monolayers (eq-ML)) into a semi-infinite Cu substrate has been investigated at different temperatures
...
1
2
3
4
5
...