Exploration of Solid Solutions and the Strengthening of Aluminum Substrates by Alloying Atoms: Machine Learning Accelerated Density Functional Theory Calculations.

ABSTRACT: In this paper, we studied the effects of a series of alloying atoms on the stability and micromechanical properties of aluminum alloy using a machine learning accelerated first-principles approach. In our preliminary work, high-throughput first-principles calculations were explored and the solution energy and theoretical stress of atomically doped aluminum substrates were extracted as basic data. By comparing five different algorithms, we found that the Catboost model had the lowest RMSE (0.24) and lowest MAPE (6.34), and this was used as the final prediction model to predict the solid solution strengthening of the aluminum matrix by the elements. Calculations show that alloying atoms such as K, Na, Y and Tl are difficult to dissolve in the aluminum matrix, whereas alloy atoms like Sc, Cu,

SUBMITTER: Huang J 

PROVIDER: S-EPMC10608410 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature