Activation Relaxation Technique
Published:
The Activation Relaxation Technique (ART) stands as a pivotal computational method in materials science for examining energy landscapes and activation energies in various systems. This technique is integral in simulations that require a deep understanding of material behavior under diverse conditions.
Energy Landscape: This concept represents all potential states of a system and their associated energies. ART aids in visualizing potential movements or rearrangements of atoms or molecules in a material, highlighting the energy barriers they encounter during state transitions.
Activation Energy: Essential in ART, this is the energy necessary for atoms or molecules to overcome energy landscape barriers, transitioning from one state to another.
ART Process:
- Initial Minimization: Begins with the system in a stable state or a local energy minimum.
- Random Perturbation: Slightly perturbs this state to create a new configuration.
- Saddle Point Identification: Employs the Lanczos algorithm to locate the nearest saddle point, a crucial transition state in the energy landscape.
- Relaxation: The system then progresses to the nearest local minimum, modeling natural movement towards lower energy states.
In essence, ART serves as a key tool in simulating and interpreting the intricate behaviors of materials at an atomic level, offering insights into their evolving properties.
Related work: our published paper in Physical Review Materials: Effect of heat treatment paths on the aging and rejuvenation of metallic glasses