Computational Design of Ductile Additively Manufactured Tungsten-Based Refractory Alloys

TL;DR

This study uses computational methods and machine learning to identify tungsten-based alloy compositions with improved ductility for additive manufacturing, validated by experiments showing reduced cracking.

Contribution

It introduces a machine learning-accelerated computational approach to predict alloy ductility, enabling efficient design of tungsten alloys suitable for additive manufacturing.

Findings

Machine learning potentials effectively identify optimal alloy compositions.

Predicted high Pugh ratio alloys showed no microcracking experimentally.

Strong correlation between computed Pugh ratio and crack fraction observed.

Abstract

Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid prototyping capabilities for these applications, provided the intrinsic brittleness and low printability of tungsten can be overcome. Designing tungsten alloys with improved ductility, and thus printability in additive manufacturing, can be accelerated using a computationally derived performance predictor to screen out brittle compositions. Calculations of the Pugh ratio using density functional theory may serve this purpose, given its correlation with ductility. This process can be made more efficient through the use of machine learning interatomic potentials to accelerate density functional theory calculations. Here, we demonstrate that machine learning interatomic potentials can effectively identify optimal alloy compositions in the W-Ta-Nb system along the melting point-Pugh ratio Pareto front. The trend in Pugh ratio as a function of tungsten fraction is explained in terms of the electronic density of states at the Fermi level. Experimental validation reveals a strong correlation between the computed Pugh ratio and the observed crack fractions in additively manufactured alloys. Notably, the two alloys predicted to have the highest Pugh ratio values, W20Ta70Nb10 and W30Ta60Nb10, exhibit no intergranular microcracking in experiments.