Fig. 1: Workflow to develop MTP for studying Cs diffusion in amorphous SiC (aSiC) and polycrystalline SiC. | npj Computational Materials

Fig. 1: Workflow to develop MTP for studying Cs diffusion in amorphous SiC (aSiC) and polycrystalline SiC.

From: Revealing the diffusion mechanism of Cs in amorphous and polycrystalline SiC by actively trained moment tensor potentials

Fig. 1: Workflow to develop MTP for studying Cs diffusion in amorphous SiC (aSiC) and polycrystalline SiC.

a Passive learning stage. b Apply active learning (AL) based on configuration strategy, and obtain MTP-a specialized for the amorphous SiC-Cs system. c Add additional structures in the training set obtained after the configuration-based AL stage. d Perform AL based on neighborhood strategy to get MTP-GB for studying Cs diffusion in polycrystalline SiC.

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