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WEB The modeling of specialty glass: atomistic simulations and material informatics

Tuesday (22.09.2020)
17:05 - 17:20 M: Modelling and Simulation 2
Part of:

Specialty glass plays an important role in many areas of modern life including medicine, automotive industry and consumer electronics.

While atomistic modeling has proven to be a successful tool for the discovery and development of new functional crystalline materials for batteries, thermoelectric devices or magnets, its usability for amorphous systems has yet to be proven in an industrial environment.

In my talk, I will highlight the most important challenges when modeling specialty glass. This includes limitations such as accessible system sizes or time scales. These limitations are striking when it comes to glasses. Whereas other fields in material science start from well-characterized crystalline structures, this is not the case for glasses. Amorphous structures have to be prepared by a simulation protocol. This increased complexity makes glass modeling much more difficult.

Materials informatics for glasses is in a similar situation. In most other fields, structural information is used to obtain optimal models. This information is lacking in the field of glasses.

Albeit these challenges, I will give some examples about different properties of glass that shows the opportunities from methods like atomistic modeling and materials informatics.

Additional Authors:
  • Dr. Wolfgang Mannstadt
    Schott AG