Publication date: Dec 09, 2022
This work presents an application of the strain-fluctuation method, exploiting the fluctuations of the strain from extensive first-principles molecular dynamics simulations in the isobaric-isothermal ensemble, to the study of the elastic tensors of superionic materials. As the superionic materials for solid-state electrolyte applications usually do not have well-defined ground-state configurations, it is challenging to apply the static methods to calculate the elastic tensors of these materials. Instead, the strain-fluctuation method captures the dynamical nature of the elastic response of these materials and is a promising approach to studying their elastic properties. In this work: a protocol is presented and documented to extract the elastic the elastic moduli and their statistical errors from the molecular dynamics trajectories (open-source code available at https://github.com/materzanini); results for two benchmark superionic materials (Li₁₀GeP₂S₁₂ and Li₁₀GeP₂O₁₂) are given; for these superionic materials, a comparison to static methods is also provided, showing that static methods overestimate the moduli with respect to the correct dynamical treatment by ~25-50%.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
MD-SIMULATIONS.tar.gz
MD5md5:e7e30c5e7bd615b8f38605e08f2b3325
|
104.4 MiB | Input and output files for the NPT-MD runs; the outputs of these runs (cell trajectories) serve as inputs for the strain-fluctuation method to extract the elastic tensors and moduli from the dynamics (open-source code at https://github.com/materzanini). |
README_MD-SIMULATIONS.txt
MD5md5:278999574fec929f1a653653817a6e03
|
710 Bytes | Detailed description of the contents of MD-SIMULATIONS.tar.gz. |
STATIC-CALCULATIONS.tar.gz
MD5md5:39d3819b216ec19d628f94650ce81a82
|
3.1 MiB | Input and output files for the static calculations (energy-volume isotropic compressions and Murnaghan fits; stress-strain calculations). |
README_STATIC-CALCULATIONS.txt
MD5md5:f1cbb091688b271d34bdd0bb8098858d
|
1.7 KiB | Detailed description of the contents of STATIC-CALCULATIONS.tar.gz. |
2022.170 (version v1) [This version] | Dec 09, 2022 | DOI10.24435/materialscloud:nf-hr |