Failure to Reproduce the Results of 'A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses'

Autor: Coudert, François-Xavier
Rok vydání: 2023
Předmět:
Zdroj: J. Non-Cryst. Solids, 2023, 615, 122423
Druh dokumentu: Working Paper
DOI: 10.1016/j.jnoncrysol.2023.122423
Popis: We reproduced the simulations described in Wang et al [J. Non-Cryst. Sol., 498 (2018) 294-304] and found we could not obtain the results reported. The root cause was identified to be incorrect atom masses in the original simulation files. As a consequence, the potential does not reproduce the experimental glass density -- and presumably, other structural properties -- and should be considered with great caution.
Databáze: arXiv