Atomistic simulation model on a diffusive timescale based on the extension of the cluster-activation method to...

Area of Science:

• Materials Science
• Computational Physics
• Condensed Matter Physics

Background:

• The phase-field crystal method is gaining traction for simulating atomic behavior over diffusive timescales.
• Existing atomistic simulation methods may have limitations in scope or timescale.

Purpose of the Study:

• To introduce a novel atomistic simulation model, the continuous cluster-activation method (CAM).
• To demonstrate the versatility of continuous CAM in simulating various atomistic phenomena.
• To validate continuous CAM's ability to use fundamental atomistic properties as input.

Main Methods:

• Extension of the discrete cluster-activation method (CAM) to continuous space.
• Development of a simulation model employing interatomic interaction energies as primary input.
• Application of continuous CAM to model crystal growth, homogeneous nucleation, and grain boundary formation.

Main Results:

• The continuous CAM successfully simulates atomic behavior on diffusive timescales.
• Demonstrated capability to model crystal growth in undercooled melts.
• Successfully simulated homogeneous nucleation during solidification and grain boundary formation in pure metals.

Conclusions:

• The continuous CAM is a versatile and effective atomistic simulation method.
• This approach provides a robust framework for studying materials phenomena at diffusive timescales.
• The method's reliance on well-defined atomistic properties enhances its physical relevance.