On exploiting nonparametric kernel-based probabilistic machine learning over the large compositional space of high...

The large compositional space of high entropy alloys (HEA) often presents significant challenges in comprehensively deducing the critical influence of atomic composition on their mechanical responses. We propose an efficient nonparametric kernel-based probabilistic computational mapping to obtain the optimal composition of HEAs under ballistic conditions by exploiting the emerging capabilities of machine learning (ML) coupled with molecular-level simulations. Compared to conventional ML models, the present Gaussian approach is a Bayesian paradigm that can have several advantages, including small training datasets concerning computationally intensive simulations and the ability to provide uncertainty measurements of molecular dynamics simulations therein. The data-driven analysis reveals that a lower concentration of Ni with a higher concentration of Al leads to higher dissipation of kinetic energy and lower residual velocity, but with higher penetration depth of the projectile. To deal with such conflicting computationally intensive functional objectives, the ML-based simulation framework is further extended in conjunction with multi-objective genetic algorithm for identifying the critical elemental compositions to enhance kinetic energy dissipation with minimal penetration depth and residual velocity of the projectile simultaneously. The computational framework proposed here is generic in nature, and it can be extended to other HEAs with a range of non-aligned multi-physical property demands.