Failure to reproduce the results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate

被引：4

作者：

Coudert, Francois-Xavier ^{[1
]}

机构：

[1] PSL Res Univ, Inst Rech Chim Paris, Chim ParisTech, CNRS, F-75005 Paris, France

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2023年 / 615卷

关键词：

Molecular simulation; Force field; Interatomic potential; Glasses; Borosilicate; Molecular dynamics;

D O I：

10.1016/j.jnoncrysol.2023.122423

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We reproduced the simulations described in Wang et al. (2018) 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.

引用

页数：2

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