Publication date: 10th April 2024
The need for new materials to tackle societal challenges in energy and sustainability is widely acknowledged. As demands for performance increase while resource constraints narrow available options, the vastness of composition, structure and process parameter space make the apparently simple questions of where to look for and how to then find the materials we need a grand challenge to contemporary physical science. This talk will emphasise that discovery synthesis of new inorganic materials is at the extreme forefront of this endeavour.
Since 2017, it has been clear that computational prediction can usefully direct the search for new structure types [1]. In the context of discovery, it is helpful to consider both appropriate definition of the word “new” and also how the claimed numbers of materials and the speeds with which they are accessed fit with the size of the space investigated, and the differences in how composition can vary between solids and molecules.
In this presentation, I will address the role of digital and robotic tools in discovery from the perspective of the experimental realisation of new materials with structures that differ from those in the databases in a manner that has consequence for their functional performance. This will include the demonstration that it is now possible under clear assumptions to guarantee to predict the crystal structure of a material based solely on its composition [2], the role of machine learning from data in supporting decisions by experimental researchers [3], and the acceleration of inorganic materials discovery with robots [4].
The role of these digital tools in a modern integrated materials discovery workflow will be presented with an example of the discovery (i.e., the experimental realisation in the laboratory) of a quaternary inorganic solid that displays high lithium ion conductivity that arises from its new structure. This leads to a different perspective on how lithium ions can attain high mobility in solids (accepted for publication, 2024). Such perspectives may prove generally helpful in the design of the fast ion transporting materials that we will need across future energy technologies.
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