Predicting the dynamic behavior of the mechanical properties of platinum with machine learning

J Chapman and R Ramprasad, JOURNAL OF CHEMICAL PHYSICS, 152 (2020).

DOI: 10.1063/5.0008955

Over the last few decades, computational tools have been instrumental in understanding the behavior of materials at the nano-meter length scale. Until recently, these tools have been dominated by two levels of theory: quantum mechanics (QM) based methods and semi-empirical/classical methods. The former are time-intensive but accurate and versatile, while the latter methods are fast but are significantly limited in veracity, versatility, and transferability. Recently, machine learning (ML) methods have shown the potential to bridge the gap between these two chasms due to their (i) low cost, (ii) accuracy, (iii) transferability, and (iv) ability to be iteratively improved. In this work, we further extend the scope of ML for atomistic simulations by capturing the temperature dependence of the mechanical and structural properties of bulk platinum through molecular dynamics simulations. We compare our results directly with experiments, showcasing that ML methods can be used to accurately capture large-scale materials phenomena that are out of reach of QM calculations. We also compare our predictions with those of a reliable embedded atom method potential. We conclude this work by discussing how ML methods can be used to push the boundaries of nano- scale materials research by bridging the gap between QM and experimental methods.

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