A First-Principles Tool to Discover New Pyrometallurgical Refining Options

We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodology based on DFT calculations is developed to discover new pyrometallurgical refining processes that use the addition of a third element to remove an impurity from a molten host material. As a case study, this methodology is applied to the refining of lead. The proposed method predicts the existing refining routes as well as alternative processes. The most interesting candidate for the removal of arsenic from lead is experimentally verified, which confirms the suitability of the remover element. The method is therefore considered as a useful approach to speed up the discovery of new pyrometallurgical refining processes, as it provides an ordered set of interesting candidate remover elements.

Automated summary

This study demonstrates the use of first-principles density functional theory calculations to develop new metallurgical refining processes, particularly in the removal of impurities from molten host materials. The proposed methodology successfully predicts refining routes and identifies potential remover elements, which are experimentally verified to be effective in removing arsenic from lead. This approach is considered useful in accelerating the discovery of new pyrometallurgical refining processes.