ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


High temperature, high expectations

Date: 04.07.2018
Place: XVI International IUPAC conference on high temperature materials chemistry (HTMC-XVI), Ekaterinburg, Russia

Suzana Fries

We want safe, economical and earth resources compatible cars, houses, airplanes, interplanetary shuttles, etc. For achieving that we need at least, performant steels, superalloys, ceramics, in summary, materials for which composition, temperature, pressure as well as environmental conditions and impact at long term can be controlled. This united (holistic approach) enlarges the research as well the engagement of researchers. Since the last 30 years an immense of progress on predictions of materials behavior was done based on quantum mechanics methods (Density Functional Theory, DFT). These predictions are, in a large majority based on Zero K calculations where temperature effects are obtained but not taken explicitly into account. Several DFT based materials database, e.g. [1], are available now-a-days, they are usually done for stoichiometric ordered compounds. Materials as steels and Ni/Co-based super alloys, are usually multicomponent solid-solutions that can be ordered and disorder. Quantum mechanics prediction for this kind of materials are still in development and these materials improvements depends strongly on experiments [2] As a witness of that interchange between DFT and experimental results evolution in that period [3], I would like to indicate, in this lecture, which are the issues that state-of-art, responsible scientists, could focus in order to enhance development of high temperature materials.

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