Separation of trace elements has become a major obstacle for preparation of high-purity metal materials. Effective design of the separation medium depends on accurate partitioning prediction of the trace elements in the two phases. However, development of a separation prediction model is difficult because of the limitations of recognition of the interfacial transition structures of the trace elements. Here, a partition model for trace elements between metal and silicate melts involving an interfacial transition structure was developed by exploratory two-phase first-principles molecular dynamics simulation. The results showed that the distribution strongly depends on the local coordination structure in the cluster (LCSC) of the impurity element, which is the key for investigating the interfacial transition structure. A computational strategy for the trace-element distribution ratio is proposed to quantify the contribution of the trace element at the interface. The LCSC partition model was demonstrated for trace element boron removal from silicon for molten silicon and silicate melts. The LCSC model gave a better predicted value of the experimental value than the traditional activity model. The new model assists in explaining the transformation mechanism of B atoms at the silicate–silicon interface at the atomic scale. The LCSC partition model allows prediction of the trace element partitioning behavior solely from first-principles calculations.

Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study

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