{"title":"PBXs中空洞-脱键协同作用介导的热点形成机制:多场耦合晶格弹簧模型研究","authors":"Yuanyuan Li , Yin Yu , Jia Qu","doi":"10.1016/j.commatsci.2025.114211","DOIUrl":null,"url":null,"abstract":"<div><div>Accurate prediction of shock-to-detonation transition (SDT) in polymer-bonded explosives (PBXs) requires an understanding of multi-mechanism hotspot formation. To address this, we developed a novel mechanical-thermal-chemical coupled lattice-spring model (MTC-LSM) that explicitly integrates damage evolution (interfacial debonding, crystal/binder fracture), localized heat generation (friction, void collapse), and incipient reactions. This framework enables synchronized simulation of damage progression and temperature evolution under impact loading. The model successfully captures the primary PBXs damage characteristics. For non-porous PBXs, simulations show debonding progresses to crystal fracture with increasing impact velocity. At lower impact velocities, damage occurs but temperatures remain subcritical. Higher impact velocities intensify binder-crystal debonding interactions, inducing sharp interfacial temperature rises conducive to hotspot formation. In porous PBX, void collapse alone at moderate impact velocities generates subcritical temperatures. However, at significantly higher impact velocities, synergistic void collapse and debonding enhance void-interface coupling, producing pronounced temperature spikes. This mechanistic understanding of void-debonding synergy provides new insights into hotspot formation physics, offering critical guidance for suppressing ignition risks in PBX design.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114211"},"PeriodicalIF":3.3000,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mechanism of void-debonding synergy mediated hotspot formation in PBXs: A multifield-coupled lattice spring model study\",\"authors\":\"Yuanyuan Li , Yin Yu , Jia Qu\",\"doi\":\"10.1016/j.commatsci.2025.114211\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Accurate prediction of shock-to-detonation transition (SDT) in polymer-bonded explosives (PBXs) requires an understanding of multi-mechanism hotspot formation. To address this, we developed a novel mechanical-thermal-chemical coupled lattice-spring model (MTC-LSM) that explicitly integrates damage evolution (interfacial debonding, crystal/binder fracture), localized heat generation (friction, void collapse), and incipient reactions. This framework enables synchronized simulation of damage progression and temperature evolution under impact loading. The model successfully captures the primary PBXs damage characteristics. For non-porous PBXs, simulations show debonding progresses to crystal fracture with increasing impact velocity. At lower impact velocities, damage occurs but temperatures remain subcritical. Higher impact velocities intensify binder-crystal debonding interactions, inducing sharp interfacial temperature rises conducive to hotspot formation. In porous PBX, void collapse alone at moderate impact velocities generates subcritical temperatures. However, at significantly higher impact velocities, synergistic void collapse and debonding enhance void-interface coupling, producing pronounced temperature spikes. This mechanistic understanding of void-debonding synergy provides new insights into hotspot formation physics, offering critical guidance for suppressing ignition risks in PBX design.</div></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":\"259 \",\"pages\":\"Article 114211\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2025-08-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025625005543\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025625005543","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Mechanism of void-debonding synergy mediated hotspot formation in PBXs: A multifield-coupled lattice spring model study
Accurate prediction of shock-to-detonation transition (SDT) in polymer-bonded explosives (PBXs) requires an understanding of multi-mechanism hotspot formation. To address this, we developed a novel mechanical-thermal-chemical coupled lattice-spring model (MTC-LSM) that explicitly integrates damage evolution (interfacial debonding, crystal/binder fracture), localized heat generation (friction, void collapse), and incipient reactions. This framework enables synchronized simulation of damage progression and temperature evolution under impact loading. The model successfully captures the primary PBXs damage characteristics. For non-porous PBXs, simulations show debonding progresses to crystal fracture with increasing impact velocity. At lower impact velocities, damage occurs but temperatures remain subcritical. Higher impact velocities intensify binder-crystal debonding interactions, inducing sharp interfacial temperature rises conducive to hotspot formation. In porous PBX, void collapse alone at moderate impact velocities generates subcritical temperatures. However, at significantly higher impact velocities, synergistic void collapse and debonding enhance void-interface coupling, producing pronounced temperature spikes. This mechanistic understanding of void-debonding synergy provides new insights into hotspot formation physics, offering critical guidance for suppressing ignition risks in PBX design.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.