SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors

The identification of materials for advanced energy-storage systems is still mostly based on experimental trial and error. Increasingly, computational tools are sought to accelerate materials discovery by computational predictions. Here are introduced a set of computationally inexpensive software tools that exploit the bond-valence-based empirical force field previously developed by the authors to enable high-throughput computational screening of experimental or simulated crystal-structure models of battery materials predicting a variety of properties of technological relevance, including a structure plausibility check, surface energies, an inventory of equilibrium and interstitial sites, the topology of…

• NU
  National University of Singapore
• NR
  National Research Foundation Singapore

  Award: CRP Award NRF-CRP 10-2012-6