# Elucidating Interfacial Dynamics of Ti-Al Systems Using Molecular Dynamics Simulation and Markov State Modeling

arXiv: https://arxiv.org/abs/2306.14568 · HTML: https://mlsanity.com/paper/2306.14568/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 4 of its 39 references that are in the map.
- First posted on arXiv 26 Jun 2023.

## Builds on (most cited first, 4 of 4)

- [VAMPnets: Deep learning of molecular kinetics](https://mlsanity.com/paper/1710.06012/) (2017)
- [Variational approach for learning Markov processes from time series data](https://mlsanity.com/paper/1707.04659/) (2017)
- [Variational Koopman models: slow collective variables and molecular kinetics from short off-equilibrium simulations](https://mlsanity.com/paper/1610.06773/) (2016)
- [Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials](https://mlsanity.com/paper/1902.06836/) (2019)

## Abstract (arXiv)

Due to their remarkable mechanical and chemical properties, Ti-Al based materials are attracting considerable interest in numerous fields of engineering, such as automotive, aerospace, and defense. With their low density, high strength, and resistance to corrosion and oxidation, these intermetallic alloys and compound metal-metallic composites have found diverse applications. The present study delves into the interfacial dynamics of these Ti-Al systems, particularly focusing on the behavior of Ti and Al atoms in the presence of TiAl3 grain boundaries under experimental heat treatment conditions. Using a combination of Molecular Dynamics and Markov State Model analyses, we scrutinize the kinetic processes involved in the formation of TiAl3. The Molecular Dynamics simulation indicates that at the early stage of heat treatment, the predominating process is the diffusion of Al atoms towards the Ti surface through the TiAl3 grain boundaries. The Markov State Modeling identifies three distinct dynamic states of Al atoms within the Ti/Al mixture that forms during the process, each exhibiting a unique spatial distribution. Using transition timescales as a qualitative measure of the rapidness of the dynamics, it is observed that the Al dynamics is significantly less rapid near the Ti surface compared to the Al surface. Put together, the results offer a comprehensive understanding of the interfacial dynamics and reveals a three-stage diffusion mechanism. The process initiates with the premelting of Al, proceeds with the prevalent diffusion of Al atoms towards the Ti surface, and eventually ceases as the Ti concentration within the mixture progressively increases. The insights gained from this study could contribute significantly to the control and optimization of manufacturing processes for these high-performing Ti-Al based materials.