Publications from the Materials Informatics group

Swinburne, T. D.; Janssen, J.; Todorova, M.; Simpson, G.; Plechac, P.; Luskin, M.; Neugebauer, J.: Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 102 (10), 100101(R) (2020)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. IMWF Stuttgart, Colloquium Materials , virtual, Stuttgart, Germany (2020)

Janßen, J.; Hickel, T.; Neugebauer, J.: pyiron – an integrated development environment for ab initio thermodynamics. AMS Seminar, virtual, Bochum, Germany (2020)

Janßen, J.; Hickel, T.; Neugebauer, J.: Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. NIST Workshop, virtual, Rockville, MD, USA (2020)

Neugebauer, J.; Lymperakis, L.; Janßen, J.; Huber, L.; Hickel, T.: Modeling crystal growth and materials design in high dimensional chemical and structural configuration spaces. German Conference on Crystal Growth DKT 2020, München/Garching, Germany (2020)

Neugebauer, J.; Janßen, J.; Huber, L.; Ikeda, Y.; Körmann, F.; Grabowski, B.; Hickel, T.; Shapeev, A.: Materials Design in High Dimensional Chemical and Structural Configuration Spaces. TMS 2020 Annual Meeting & Exhibition, San Diego, CA, USA (2020)