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.

我们展示了第一性原理密度泛函理论 (DFT) 计算在开发新冶金精炼工艺方面的机会。因此，开发了一种基于 DFT 计算的方法来发现新的火法冶金精炼工艺，该工艺使用添加第三种元素从熔融主体材料中去除杂质。作为案例研究，该方法应用于铅的提炼。所提出的方法可以预测现有的精炼路线以及替代工艺。从铅中去除砷的最有趣的候选物得到了实验验证，这证实了去除剂元素的适用性。因此，该方法被认为是加快发现新的火法冶金精炼工艺的有用方法，