Wang, S.; Gavalda-Diaz, O.; Luo, T.; Guo, L.; Lovell, E.; Wilson, N.; Gault, B.; Ryan, M. P.; Giuliani, F.: The effect of hydrogen on the multiscale mechanical behaviour of a La(Fe,Mn,Si)13-based magnetocaloric material. Journal of Alloys and Compounds 906, 164274 (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.
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
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…