Park, S. J.; Han, H. N.; Oh, K. H.; Raabe, D.; Kim, J. K.: Crystal Plasticity Finite Element Simulations of Grain Interaction and Orientation Fragmentation during Plastic Deformation of BCC Metals, (2003)
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…