PME SPECIAL SEMINAR Voyages in Materials Discovery, Past and Present

The discovery of new materials with exciting functionalities has an interesting history. The materials breakthrough is often preceded by the synthesis of a new chemical compound on which the material is based.1 In rare cases, the discovery takes place serendipitously, as with the Buckyball, C60. Occasionally, the materials discovery is based upon the use of design rules defined by previous work and a clear material need. Most commonly, however, major materials discoveries arise from work carried out for an entirely different application. TiNb2O7, for example, a new anode for LIBs, was studied 50 years ago out of curiosity. Similarly, we have recently developed some simple MOFs based upon aluminum formate, which was first reported in 1933. Currently there is a great deal of interest in the use of AI/ML for accelerated materials discovery. We shall examine some of the historical successes and discuss both the promise and challenges of the emerging AI/ML area.

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