Kumar, H. K. C.; Palm, M.; Rank, M.; Walnsch, A.; Watson, A.: Al–Co–Fe (Aluminium-Cobalt-Iron). In: Ternary Alloys: Selected Al–Fe–X Ternary Systems for Industrial Applications, Vol. 21, pp. 73 - 99. Materials Science International Services GmbH, Stuttgart, Germany (2022)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…