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Development of a transferable reactive force field for cobalt.

Matthew R Labrosse¹, J Karl Johnson, Adri C T van Duin

¹National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, USA.

The Journal of Physical Chemistry. A

|April 17, 2010

Summary

A new ReaxFF potential for cobalt (Co) enables large-scale molecular dynamics simulations of bond-breaking and forming. This transferable potential accurately models various cobalt systems, offering a foundation for simulating diverse Co-containing materials.

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Area of Science:

Computational Materials Science
Chemical Physics
Condensed Matter Physics

Background:

ReaxFF is a reactive force field method suitable for large-scale molecular dynamics simulations involving bond breaking and formation.
Developing accurate interatomic potentials is crucial for simulating material properties.
Cobalt (Co) is a vital element in various industrial applications, necessitating reliable simulation methods.

Purpose of the Study:

To develop and validate a ReaxFF potential specifically for cobalt.
To ensure the developed potential is transferable across diverse cobalt systems.
To establish a foundation for simulating complex cobalt-containing materials.

Main Methods:

Development of a ReaxFF potential for cobalt using extensive ab initio calculations.
Validation against independent DFT calculations and comparison with embedded atom method (EAM) descriptions.
Large-scale molecular dynamics simulations to determine melting point, liquid diffusion coefficients, and solid vacancy-mediated diffusion coefficients.

Main Results:

The developed ReaxFF potential demonstrates high accuracy and transferability for various cobalt systems (crystals, surfaces, clusters, defects).
ReaxFF results showed comparable or superior agreement with DFT calculations versus EAM.
Simulations accurately predicted melting point and diffusion coefficients in both liquid and solid cobalt.

Conclusions:

The developed ReaxFF potential for cobalt is robust and transferable, suitable for large-scale simulations.
This potential serves as a foundational tool for simulating a wide array of cobalt-based alloys and heterogeneous materials.
The ReaxFF method's ability to handle bond dynamics is advantageous for modeling reactive processes in cobalt systems.