| AVS 61st International Symposium & Exhibition | |
| Accelerating Materials Discovery for Global Competitiveness Focus Topic | Tuesday Sessions |
| Session MG-TuA |
| Session: | Multi-scale Modeling in the Discovery of Advanced Materials |
| Presenter: | Christian Elsässer, Fraunhofer Institute for Mechanics of Materials IWM, Germany |
| Correspondent: | Click to Email |
In this lecture three case studies will be addressed on how sustainable substitutes for materials, which have outstanding functionalities but also constraining criticalities, can be discovered and developed efficiently by employing multi-scale-coupling and high-throughput-screening concepts.
In the first case, a multi-scale chain from atomic-level first-principles theory to microstructure-level phase-field theory for ferroelectric piezoelectrics is set up for the still best material Pb(Zr,Ti)O3 (PZT), which contains the biomedically health-critical element Pb, and then transferred to (K, Na)NbO3 (KNN), which is a potential substitute for PZT. [1]
The second case is on the modelling of structure-property relationships for transparent and conductive oxides (TCO), which are free of the geologically ressource-limited element Indium and therefore potential substitutes for the still best TCO material Indium Tin Oxide (ITO) for front electrodes on, e.g., smart phones or solar cells. [2]
In the third case, a combinatorial high-throughput-screening approach is employed to search for crystal structures and chemical compositions of intermetallic phases of transition-metal (TM) and rare-earth (RE) elements, which have sufficiently good intrinsic ferromagnetic properties for permanent magnets but contain less amounts of the geopolitically supply-critical RE elements than, e.g., the still best permanent magnets based on (Nd,Dy)2Fe14B. [3]
References:
[1] B. Völker, P. Marton, C. Elsässer, and M. Kamlah, Multiscale modeling for ferroelectric materials: a transition from the atomic level to phase-field modelling, Contin. Mech. Thermodyn. 23, 435-451 (2011); S. Körbel and C. Elsässer, Alignment of ferroelectric polarization and defect complexes in copper-doped potassium niobate, Phys. Rev. B 88, 214114 (2013).
[2] W. Körner, P. Gumbsch, and C. Elsässer, Analysis of electronic subgap states in amorphous semiconductor oxides on the example of Zn-Sn-O systems, Phys. Rev. B 86, 165210 (2012); W. Körner and C. Elsässer, DFT study of stability and subgap states of crystalline and amorphous Zn-Sn-O, Thin Solid Films 555, 81-86 (2014).
[3] N. Drebov, A. Martinez-Limia, L. Kunz, A. Gola, T. Shigematsu, T. Eckl, P. Gumbsch, and C. Elsässer, Ab-initio screening methology applied to the search for new permanent magnetic materials, New J. Phys. 15, 125023 (2013).