Opportunities and challenges for first-principles materials design and applications to Li battery materials

By Gerbrand Ceder. 2010

249 citations recorded by the source corpus.

The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/b62133d1e36c63e01be6f424400693d020c47eda

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In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

Advances in Structure and Property Optimizations of Battery Electrode Materials (2017, background): “If the oxygen chemical potential is above 0 eV, O2 release will occur from the crystal lattices of the charged cathode, leading to severe structural degradation and safety problems.(35) Therefore, the development of high-voltage cathodes with a far-negative oxygen chemical potential is crucial to po”