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21 апреля в 15-00 в аудитории 446

Рациональное открытие новых материалов – дорожная карта

Мартин ЯНСЕН
Институт исследования твердых тел общества Макса Планка

Rational New Materials Discovery - a Road Map

Martin Jansen,
Max-Planck-Institut für Festkörperforschung,
Stuttgart,Germany

Synthesis of novel solids is the pivotal starting point in innovative materials research. However, such an undertaking is still substantially impaired by lack of control and predictability. We present a concept that points the way towards rational planning of syntheses in materials chemistry. The foundation of the approach is the representation of the whole materials world, the known and not-yet-known chemical compounds, on an energy landscape. From this conception it follows that all chemical compounds capable of existence (both thermodynamically stable and metastable ones) are already present in virtuo on this landscape and that the full sets of respective properties are pre-determined. For the first step of synthesis planning the respective potential energy landscapes are computationally searched for (meta)stable candidates. Subsequently, the informations gained are transferred to finite temperatures, which enables to calculate phase diagrams, including metastable manifestations of matter, from first principles. The conception developed is complete and physically consistent; its feasibility has been proven, as will be demonstrated by examples of predicted and a posteriori realized inorganic solids.




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