Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method
Energetic materials (EMs) are generally used in various conditions including under the neutron irradiation environment. To understand the radiation damages and related effects on mechanical property of EMs is important and necessary for their further applications under radiation conditions. In this...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-11-01
|
| Series: | Chemical Engineering Journal Advances |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266682112400070X |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846141740274155520 |
|---|---|
| author | Weiyi Li Tao Wang Wanxiao Guo Miaosen Yu Jintao Wang Zongxiang Ma Ning Gao |
| author_facet | Weiyi Li Tao Wang Wanxiao Guo Miaosen Yu Jintao Wang Zongxiang Ma Ning Gao |
| author_sort | Weiyi Li |
| collection | DOAJ |
| description | Energetic materials (EMs) are generally used in various conditions including under the neutron irradiation environment. To understand the radiation damages and related effects on mechanical property of EMs is important and necessary for their further applications under radiation conditions. In this paper, the displacement cascades are firstly simulated with molecular dynamics method in an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) with the maximum energy of a primary knock-on atom (PKA) up to around 5 keV. The bond breaking, formation of free radicals, new gas molecules and interstitial and vacancy clusters, are all observed after displacement cascades, which can be used to explain the change of color and release of gas after irradiation as reported in experiments. Furthermore, the effect of above defect formation on mechanical property is calculated based on tensile stress simulations on damaged HMX. The results clearly show the appearance of strong stress gradient around defect formation region, resulting in lower external stress needed to deform the system. Thus, the radiation softening can be explored according to these results, same to experimental reports. Therefore, all these results indicate the radiation damages induced by energetic particles should be considered seriously for further application of energetic materials in nuclear conditions. |
| format | Article |
| id | doaj-art-4b829e04116a49a680628eb2a52bcf2a |
| institution | Kabale University |
| issn | 2666-8211 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Engineering Journal Advances |
| spelling | doaj-art-4b829e04116a49a680628eb2a52bcf2a2024-12-04T05:14:36ZengElsevierChemical Engineering Journal Advances2666-82112024-11-0120100653Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics methodWeiyi Li0Tao Wang1Wanxiao Guo2Miaosen Yu3Jintao Wang4Zongxiang Ma5Ning Gao6Rocket Force University of Engineering, Xi'an 710025, ChinaRocket Force University of Engineering, Xi'an 710025, China; Corresponding authors.Rocket Force University of Engineering, Xi'an 710025, ChinaInstitute of Frontier and Interdisciplinary Science and Key Laboratory of Particle Physics and Particle Irradiation (MOE), Shandong University, Qingdao 266237, ChinaRocket Force University of Engineering, Xi'an 710025, ChinaRocket Force University of Engineering, Xi'an 710025, ChinaInstitute of Frontier and Interdisciplinary Science and Key Laboratory of Particle Physics and Particle Irradiation (MOE), Shandong University, Qingdao 266237, China; Corresponding authors.Energetic materials (EMs) are generally used in various conditions including under the neutron irradiation environment. To understand the radiation damages and related effects on mechanical property of EMs is important and necessary for their further applications under radiation conditions. In this paper, the displacement cascades are firstly simulated with molecular dynamics method in an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) with the maximum energy of a primary knock-on atom (PKA) up to around 5 keV. The bond breaking, formation of free radicals, new gas molecules and interstitial and vacancy clusters, are all observed after displacement cascades, which can be used to explain the change of color and release of gas after irradiation as reported in experiments. Furthermore, the effect of above defect formation on mechanical property is calculated based on tensile stress simulations on damaged HMX. The results clearly show the appearance of strong stress gradient around defect formation region, resulting in lower external stress needed to deform the system. Thus, the radiation softening can be explored according to these results, same to experimental reports. Therefore, all these results indicate the radiation damages induced by energetic particles should be considered seriously for further application of energetic materials in nuclear conditions.http://www.sciencedirect.com/science/article/pii/S266682112400070XMolecular dynamicsMonte carloEnergetic materialsMechanical propertiesNeutron irradiation |
| spellingShingle | Weiyi Li Tao Wang Wanxiao Guo Miaosen Yu Jintao Wang Zongxiang Ma Ning Gao Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method Chemical Engineering Journal Advances Molecular dynamics Monte carlo Energetic materials Mechanical properties Neutron irradiation |
| title | Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method |
| title_full | Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method |
| title_fullStr | Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method |
| title_full_unstemmed | Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method |
| title_short | Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method |
| title_sort | radiation defect formation and effect on mechanical property in octahydro 1 3 5 7 tetranitro 1 3 5 7 tetrazocine investigated by molecular dynamics method |
| topic | Molecular dynamics Monte carlo Energetic materials Mechanical properties Neutron irradiation |
| url | http://www.sciencedirect.com/science/article/pii/S266682112400070X |
| work_keys_str_mv | AT weiyili radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod AT taowang radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod AT wanxiaoguo radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod AT miaosenyu radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod AT jintaowang radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod AT zongxiangma radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod AT ninggao radiationdefectformationandeffectonmechanicalpropertyinoctahydro1357tetranitro1357tetrazocineinvestigatedbymoleculardynamicsmethod |