Kim, C.-E.; Yoo, S.-H.; Bahr, D. F.; Stampfl, C.; Soon, A.: Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling. Inorganic Chemistry 56 (11), pp. 6545 - 6550 (2017)
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
Integrated Computational Materials Engineering (ICME) is one of the emerging hot topics in Computational Materials Simulation during the last years. It aims at the integration of simulation tools at different length scales and along the processing chain to predict and optimize final component properties.