A multiscale approach to determine binding energy distribution on a strained surface.

Area of Science:

• Materials Science
• Computational Chemistry
• Surface Science

Background:

• Investigating adatom behavior on surfaces is crucial for understanding material properties.
• Defects and strain significantly influence surface interactions.
• Bridging different length scales in simulations presents a challenge.

Purpose of the Study:

• To develop and validate a multiscale computational approach for studying adatom adsorption and diffusion on strained and defective surfaces.
• To create a binding energy map for adatoms on large, complex surfaces by integrating quantum and classical simulations.
• To demonstrate the method's utility by examining carbon atom behavior on defective Ni(111) surfaces.

Main Methods:

• Combined ab initio (quantum mechanical) calculations for local binding energy with classical molecular mechanics (MM) simulations for large-scale strain distribution.
• Developed a method to bridge density-functional theory (DFT) calculated binding energies with MM-determined strain fields.
• Applied the approach to model carbon adatom adsorption and diffusion on Ni(111) surfaces with dislocations and grain boundaries.

Main Results:

• Successfully generated a binding energy map for adatoms on defective surfaces by integrating disparate simulation scales.
• Quantified the influence of local strain and surface defects (dislocations, grain boundaries) on adatom binding energies.
• Demonstrated the multiscale approach's capability to handle complex surface topographies and strain distributions.

Conclusions:

• The developed multiscale method effectively bridges quantum and classical simulations for analyzing adatom-surface interactions.
• This approach provides a powerful tool for predicting adatom behavior on technologically relevant strained and defective materials.
• The methodology is extensible to various systems with heterogeneous strain or curvature, advancing materials modeling.