Figure 37.

Early examples of how the GAP framework may be used for battery materials modeling. (a) Snapshot from an MD simulation driven by a hierarchical GAP model for Li in carbon structures (ref (119)), extending the pure carbon GAP-17 potential¹²² by adding a difference term; positions of Li atoms are shown in purple; those of carbon atoms are for a single snapshot only. Reprinted from ref (119), with the permission of AIP Publishing. Copyright 2018 AIP Publishing. (b) Synergies between GAP and DFT modeling in studying energetic and electronic effects of alkali-metal intercalation in disordered carbon structures. In this case, disordered and partly graphitized carbon structures were generated in GAP-MD simulations, and several randomized cells with varied Li content (x) were used as input for subsequent DFT computations, yielding total energies which may be converted into voltages. Adapted from ref (274). Reproduced by permission of The Royal Society of Chemistry. Copyright 2019 The Royal Society of Chemistry.