Table 2 Comparison of DFT- and MTP-computed lattice parameters and mechanical properties of Ba7Nb4MoO20 and Sr3V2O8
From: Elucidating oxide-ion and proton transport in ionic conductors using machine learning potentials
Ba7Nb4MoO20 | Sr3V2O8 | |||
|---|---|---|---|---|
DFT | MTP | DFT | MTP | |
a (Å) | 5.96 | 5.97 | 5.69 | 5.68 |
c (Å) | 16.82 | 16.80 | 20.20 | 20.15 |
Bulk modulus (GPa) | 80.74 | 79.14 | 75.94 | 83.28 |
Shear modulus (GPa) | 36.42 | 38.44 | 33.06 | 31.60 |
Poisson’s ratio | 0.31 | 0.29 | 0.31 | 0.33 |
