События и итоги
21 апреля в 15-00 в аудитории 446
Рациональное открытие новых материалов – дорожная карта
Институт исследования твердых тел общества Макса Планка
Rational New Materials Discovery - a Road Map
Max-Planck-Institut für Festkörperforschung,
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.