Comparing interatomic potentials in calculating basic structural parameters and Peierls stress in tungsten-based random binary alloys

Abstract

Abstract The field of machine learning-based interatomic potentials (ML-IAPs) has seen increasing development in recent years. In this work, we compare three widely used ML-IAPs–the moment tensor potential (MTP), the spectral neighbor analysis potential (SNAP), and the tabulated Gaussian approximation potential (tabGAP)with a conventional non-ML-IAP, the embedded atom method (EAM) potential. We evaluated these potentials on the basis of their accuracy and efficiency in determining basic structural parameters and Peierls stress under equivalent conditions. Three tungsten (W)-based alloys (Mo-W, Nb-W, and Ta-W) are considered, and their lattice parameter, formation energy, elastic tensor, and Peierls stress of edge dislocation are calculated. Compared with DFT results, MTP demonstrates the highest accuracy in predicting the lattice parameter and the best computational efficiency among the three ML-IAPs, while tabGAP accurately predicts two independent elastic constants, C 11 and C 12. Despite being the slowest, SNAP shows the highest accuracy in predicting the third independent elastic constant C 44 and its Peierls stress value is comparable to that based on MTP.