Technology Overview

Standard materials discovery based on an entirely experimental approach is usually slow, costly and does not allow for radical breakthroughs (it is largely incremental over existing materials).

The Materials Genoma is a computational technology allowing the discovery of new materials phases (new compounds) optimized for speciﬁc applications. It is based on advanced electronic structure methods combined with contextual analysis, machine learning and large database creation.

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Further Details:

https://doi.org/10.1016/j.commatsci.2012.02.002

Stage of Development

The method is based on density functional theory (VASP code) and an algorithm to create and store results in databases (AFLOW). AFLOW is developed by University of Duke (TCD Collaborator). The database is not publicly accessible, and its content is protected.

Benefits

Materials Genoma allows for massive database search and high-throughput accelerated materials discovery. Some of the advantages are:

Materials can be screened and evaluated at virtually no cost (feasibility assessment of materials)
Large dataset is available
Rapid screening and high-throughput discovery
Multiple-parameter optimization can be performed
Optimization of materials for a given technology

Applications

Applications for this technology can be found in all sectors requiring novel materials phases:

Optimization of alloys for multiple applications
Novel magnets for energy
Novel magnets for data storage
Novel materials for batteries
Novel electronic materials
Novel thermoelectric materials

Opportunity

Research collaboration
Available to License

This technology is under continuous development, with a large database of >3.8 million compounds currently available.

Materials Genoma is suitable for companies seeking large materials screening and who are critically dependent on delivering new materials phases.

The preferred mode of engagement is through collaborative projects. There are various support mechanisms and grants suitable for furthering or customizing the technology to a particular application.

Materials Genoma: Computational Materials Discovery

IP Status

Seeking