Thomas Eckl (Robert Bosch, Stuttgart, Germany)
This symposium addresses innovative first-principles and high-throughput approaches for the discovery and development of novel material systems with targeted functional properties. The Materials Genome Initiative in the USA has inspired research groups and research programs worldwide to extend the traditional materials research based on fundamental principles and empirical wisdom from experiment, theory, or simulation, towards innovative means of the modern information society.
The challenge is to exploit the accumulated and accumulating “big data” not only by predictive empirical structure-property relationships and abstract models. Instead, correlations from structure-property patterns in high-dimensional material-data hyperspaces should be identified with computational tools of informatics, namely data mining, machine learning, and artificial intelligence. Recent successes are mainly achieved by the synergy of condensed-matter physics and big-data informatics using combinatorial high-throughput screening with first-principles approaches such as density functional theory. Examples include ionic or electronic conductors for electrochemical energy converters, permanent-magnet materials for electromagnetic machines, or cost-efficient materials for consumer-electronics devices with high performance and long lifetime. A wider applicability for the search for novel materials is foreseen and shall be encouraged by this symposium.
The symposium intends to gather scientists who employ the above-mentioned tools or combinatorial experiments for high-throughput screening of materials. Submissions of contributions are solicited, which deal with developments of techniques for accumulating, analysing, interpreting, storing, and sharing fundamental knowledge about materials in efficient ways. The respective “big data” should be employed for the design of novel materials for multiple functions on several length scales. Contributions may range across, and preferably bridge, knowledge-driven research to application-oriented development.
A topical session within this symposium will be dedicated to “Multiscale electronic and thermal transport modeling of materials and devices with industrial applications”. This will focus on topics from five European cooperation projects Extmos, MMM@HPC, Mostophos, Deepen, and Alma, which are funded by the European Commission, and related contributions.