Scientists Develop Computer-Guided Strategy to Accelerate Materials Discovery

Understanding which atoms will combine to form new materials from the vast space of possible candidates is one of the grand scientific challenges

Understanding which atoms will combine to form new materials from the vast space of possible candidates is one of the grand scientific challenges

October 23, 2017 | Source: University of Liverpool, news.liverpool.ac.uk, 8 June 2017

Researchers at the University of Liverpool have developed a computer-guided strategy that led to the discovery of two new materials in the laboratory.

In a paper published in Nature, researchers describe an algorithm that uses chemical understanding of the structures of known materials to suggest which new combinations of atoms will create a new material that is stable and can be synthesised. The researchers were then able to create two new materials in the laboratory by experimental synthesis guided by the computer calculations.

Discovering new materials has been a slow and intensive process as there are millions of possible combinations of molecules and atoms. Exactly which combinations of elements will form materials is controlled by the structure that the material adopts (the arrangement of the atoms in space), which in turn depends on which elements are involved, and how many of each type. The challenge is to find those combinations that are stable and potentially synthesisable from the millions that are created.

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