Modification of a ReaxFF potential at short range for energetic materials

Modification of a ReaxFF potential at short range for energetic materials

The ReaxFF can describe the properties of energetic materials (EMs) at equilibrium state, but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction. In this paper, a modification was made for such a potential by connecting Ziegler-B...

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Bibliographic Details
Main Authors: Weiyi Li, Tao Wang, Wenhua Li, Jintao Wang, Wanxiao Guo, Zexin Jiang, Yilin Fang, Xiyao Yun, Ning Gao
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2024-12-01
Series:Defence Technology
Subjects:
Molecular dynamics
Potential modification
Energetic materials
Displacement cascade
Density functional theory
Ab initio molecular dynamics
Online Access:http://www.sciencedirect.com/science/article/pii/S2214914724001831
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http://www.sciencedirect.com/science/article/pii/S2214914724001831

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