| Autor: |
Weiyi Li, Tao Wang, Wenhua Li, Jintao Wang, Wanxiao Guo, Zexin Jiang, Yilin Fang, Xiyao Yun, Ning Gao |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Defence Technology, Vol 42, Iss , Pp 176-182 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2214-9147 |
| DOI: |
10.1016/j.dt.2024.07.013 |
| Popis: |
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-Biersack-Littmark (ZBL) potential to ReaxFF-lg through comparing to Density Functional Theory (DFT) results to accurately describe short-range interactions. After modification, the newly fitted ReaxFF-lg/ZBL potential predicts better the equation of state for EMs In displacement cascade simulations, comparing to results from ab initio molecular dynamics (AIMD), ReaxFF-lg/ZBL presented the similar transferred energy from a primary knock-on atom to surrounding atoms, better than the original ReaxFF-lg potential. Further large-scale displacement cascade simulations indicated ReaxFF-lg/ZBL could be applied for cascade simulations with PKA energy from less than 1 keV to high energy (e.g. 35 keV) cases, which is suitable for effectively simulating high-energy displacement cascades in EMs using molecular dynamics method. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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