Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods

Abstract

Abstract Accelerated design of hard-coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models. We develop a heavily automated high-throughput workflow to build a database of industrially relevant hard-coating materials, such as binary and ternary nitrides. We use the high-throughput toolkit to automate the density functional theory calculation workflow. We present results, including elastic constants that are a key parameter determining mechanical properties of hard-coatings, for X 1−x Y x N ternary nitrides, where X,Y ∈ {Al, Ti, Zr, Hf} and fraction $$x=0,\frac{1}{4},\frac{1}{2},\frac{3}{4},1$$ x = 0 , 1 4 , 1 2 , 3 4 , 1 . We also explore ways for machine learning to support and complement the designed databases. We find that the crystal graph convolutional neural network trained on ordered lattices has sufficient accuracy for the disordered nitrides, suggesting that existing databases provide important data for predicting mechanical properties of qualitatively different types of materials, in our case disordered hard-coating alloys.