[SY-D3] Stability evaluation of high-entropy alloys via accurate on-lattice model
High-entropy alloys (HEA) are a new promising class of metallic materials. Some of them demonstrate excellent mechanical properties at elevated temperatures, outstanding corrosion resistance, and high radiation tolerance. However, atomistic modeling of HEAs is hindered by their high chemical diversity. A novel approach is required to perform accurate and computationally feasible atomic-scale description of HEA.
In our approach, energy of the system is represented as a sum of contributions of local atomic environments. These contributions are parameterized by low-rank multidimensional tensors in order to reproduce DFT results [1]. This model is then embedded into kinetic Monte-Carlo to perform large-scale simulations. This approach gives an accurate description of alloys with a large number of elements.
We employ the proposed approach to evaluate thermodynamic stability of several multicomponent alloys, and to search for new single-phase compositions.
[1] Shapeev, A. (2017) Computational Materials Science, 139, 26-30
In our approach, energy of the system is represented as a sum of contributions of local atomic environments. These contributions are parameterized by low-rank multidimensional tensors in order to reproduce DFT results [1]. This model is then embedded into kinetic Monte-Carlo to perform large-scale simulations. This approach gives an accurate description of alloys with a large number of elements.
We employ the proposed approach to evaluate thermodynamic stability of several multicomponent alloys, and to search for new single-phase compositions.
[1] Shapeev, A. (2017) Computational Materials Science, 139, 26-30