Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely, the fluorite-structure materials PbF2, CaF2, and UO2 (type II), and the α phase of AgI (type I). Largely validated em...
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| Format: | Article |
| Language: | English |
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American Institute of Physics Inc.
2022
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| Online Access: | View Fulltext in Publisher |