  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
