Energetic Materials Frontiers最新文献

{"title":"Atomistic mechanism underlying shock-induced phase transition in HfNbTaTiZr energetic high-entropy alloy","authors":"Xiang-yu Meng ,&nbsp;Lei Zhang ,&nbsp;Hai-ying Wang ,&nbsp;Lan-hong Dai","doi":"10.1016/j.enmf.2025.03.005","DOIUrl":"10.1016/j.enmf.2025.03.005","url":null,"abstract":"<div><div>Energetic high-entropy alloys (HEAs), known for their exceptional mechanical properties and high energy density attributes, have attracted significant attention in energetic structure materials. However, these alloys typically operate under shock loadings, and the induced phase transitions occur at ultra-high strain rates, surpassing the resolution capabilities of current experimental equipment. The interplay of varying elemental compositions and short-range order further complicates the phase transitions, leaving the underlying mechanisms poorly understood. In this study, hybrid molecular dynamics and Monte Carlo (MD/MC) simulations were conducted to investigate the atomistic mechanism of shock-induced phase transitions in a prototypical energetic HEA Hf_<em>x</em>(NbTaTiZr)_{(1-<em>x</em>)}, considering variations in Hf element contents and degrees of chemical short-range order (CSRO). It was found that shocked HfNbTaTiZr undergoes a structural transition from its initial body-centered cubic (BCC) phase to a hexagonal close-packed (HCP) phase. This transition was predominantly facilitated by the decrease in atomic spacing along the shock direction, an increase in atomic spacing perpendicular to it, and the slip of certain (<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 10) planes along the [<span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 0] crystallographic direction. The shock velocity thresholds of HCP nucleation and growth were determined to be 230 m s⁻¹ and 280 m s⁻¹, respectively. An increase in Hf content lowered the threshold for the BCC to HCP phase transition, while CSRO reduced the nucleation threshold of HCP but increased the growth threshold. Finally, a physical model was developed to quantify the interplay between Hf content and CSRO in regulating the initiation and evolution of phase transition in shocked Hf_<em>x</em>(NbTaTiZr)_{(1-<em>x</em>)}. These findings will shed new light on the understanding of shock-induced phase transitions in energetic metallic materials.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 103-111"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical reaction mechanisms and models of energetic materials: A perspective","authors":"Li Meng ,&nbsp;Qing-guan Song ,&nbsp;Chuang Yao ,&nbsp;Lei Zhang ,&nbsp;Si-ping Pang","doi":"10.1016/j.enmf.2024.09.003","DOIUrl":"10.1016/j.enmf.2024.09.003","url":null,"abstract":"<div><div>Energetic materials (EMs) are a kind of metastable functional materials with certain potential barriers, overcoming which can quickly release the energy stored in EMs. A thorough understanding of reaction mechanisms and accurate quantification of reaction rates are fundamental issues for optimizing energy output, ensuring hazard mitigation, and assessing the safety levels of EMs. This perspective provides an overview of research progress in chemical reaction mechanisms and models, with a particular emphasis on organic EMs and reactive metals. Organic EMs are mainly composed of carbon, hydrogen, nitrogen, and oxygen elements, enabling supersonic and self-sustaining detonation reactions capable of significant energy output. The incorporation of reactive metals like aluminum, magnesium, and boron has been recently found to augment the combustion heat and explosion temperature of EM formulations, sparking heightened research interest. This perspective first presents both EMs’ reaction mechanisms revealed <em>via</em> multiscale simulations and experimental methods, including thermal decomposition, shock initiation, and post combustion. Then, quantitatively characterized expressions of the physical models derived from the revealed mechanisms, including mathematical expressions like elementary and phenomenological reaction kinetic models, and emerging data-driven machine learning models, are reviewed. Finally, the view of the application, existing problems, and further development directions are outlined.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 129-144"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of amphoteric salts and azo-bridged heat-resistant explosives with a 1,2,4-triazole framework","authors":"En-pei Feng,&nbsp;Jie Tang,&nbsp;Cheng-chuang Li,&nbsp;Teng Zhu,&nbsp;Hong-wei Yang,&nbsp;Guang-bin Cheng","doi":"10.1016/j.enmf.2024.08.006","DOIUrl":"10.1016/j.enmf.2024.08.006","url":null,"abstract":"<div><div>The formation of anions and cations from amphoteric compounds is an effective method to adjust the properties of amphoteric energetic materials, but there are few reports in the field of energetic materials. Based on the excellent properties and modifiability of 1,2,4-triazoles, this work provides a method for the synthesis of novel energetic materials by bridging triazole rings with carboxylic acid, ester and azo groups. Triazole cyclization of carboxylic acids gave the amphoteric compound 6,5-diamino-1′,4′-dihydro-4H,5′H-[3,3′-bis (1,2,4-triazole)]-5′-one (<strong>6</strong>) and formed the anionic hydroxylamine salt (<strong>8</strong>), which was not ideal in thermal stability (<em>T</em>_d = 161 °C). In order to further adjust the properties, <strong>6</strong> was reacted with nitric acid to form nitrate <strong>7</strong>. Cationic nitrate <strong>7</strong> has good thermal stability (<em>T</em>_d = 334 °C) and high detonation properties (<em>D</em>_v = 8337 m∙s⁻¹) in high-energy nitrates. In addition, azo compound (5-nitro-1H, 2′H-[3,3′-bis (1,2,4-triazole)]-5′-yl) hydrazine (<strong>4</strong>) has low sensitivity (<em>IS</em> = 20 J, <em>FS</em> = 240 N), good thermal stability (<em>T</em>_d = 287 °C) and detonation characteristics (<em>D</em>_v = 8602 m∙s⁻¹, <em>P</em> = 30.5 GPa) comparable to RDX (<em>D</em>_v = 8795 m∙s⁻¹). Compounds <strong>4</strong> and <strong>7</strong> have good detonation properties and thermal stability, and have broad application prospects as heat-resistant insensitive explosives.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 51-58"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A low-cost bionic interface modification strategy for enhancing the safety performance of energetic powders using PCPA@MXene double coating","authors":"Bo-wei Gao ,&nbsp;Yan-ze Liu ,&nbsp;Xiao-feng Guo ,&nbsp;Xu-ran Xu ,&nbsp;Hai-feng Yang ,&nbsp;Guang-cheng Yang ,&nbsp;Jing Lv ,&nbsp;Ling-hua Tan","doi":"10.1016/j.enmf.2025.01.002","DOIUrl":"10.1016/j.enmf.2025.01.002","url":null,"abstract":"<div><div>Based on a simple catechol-amine co-precipitation strategy and biomimetic adhesion characteristics, this study prepared a desensitized CL-20@PCPA core-shell energetic powder using the phenolic and amino compound containing low-cost polycatechol/polyamine (PCPA). The results indicate that the CL-20@PCPA composite powder exhibited an elevated characteristic drop height of impact sensitivity (<em>H</em>₅₀) of 34.9 cm and a reduced friction explosion probability of 56 % compared to pure CL-20. PCPA, containing catechol and amine groups, provided a stable platform for secondary modification to enhance the safety of the powder further. Notably, when the CL-20@PCPA@MXene powder was introduced into a propellant system, the resulting propellants displayed a high <em>H</em>₅₀ value of 20.3 cm while its heat of detonation remained unchanged. This study provides a simple and low-cost biomimetic interface modification strategy for preparing desensitized energetic materials.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 95-102"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Female power: Contributions to energetic materials science","authors":"Lei Zhang","doi":"10.1016/j.enmf.2025.03.004","DOIUrl":"10.1016/j.enmf.2025.03.004","url":null,"abstract":"","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 1-2"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeted nano-energetic material exploration through active learning algorithm implementation","authors":"Leandro Carreira ,&nbsp;Lea Pillemont ,&nbsp;Yasser Sami ,&nbsp;Nicolas Richard ,&nbsp;Alain Esteve ,&nbsp;Matthieu Jonckheere ,&nbsp;Carole Rossi","doi":"10.1016/j.enmf.2024.08.004","DOIUrl":"10.1016/j.enmf.2024.08.004","url":null,"abstract":"<div><div>This paper presents an active learning-based method designed to guide experiments towards user-defined specific regions, termed ”regions of interest,” within vast and multi-dimensional thermite design spaces. Thermites composed of metallic reactant coupled to an inorganic oxidizer are non-explosive energetic materials which stay inert and stable until subjected to a sufficiently strong thermal stimulus, after which they undergo fast burning with release of high amount of chemical energy (up to 16 kJ⋅cm⁻³). They represent an interesting class of nano-engineered energetic material because of their high adiabatic flame temperature (&gt;2600 °C) and customizable combustion properties. We introduced a new acquisition function combining linearly two factors with the usual standard deviation of a Gaussian Process Regression algorithm. A first factor guides the sampling towards the defined zone of interest, and a second, is an incentive function that encourages the exploration of under-sampled regions of the design space. We found that our algorithm effectively provides up to several tens of nanothermites that achieve specific desired properties well-distributed within the design space, after only 200 samplings, whereas, Latin Hypercube Sampling procedure samples less than 10 points of interest. Our framework is tailored for typical discrete search spaces involving multiple measured physical properties and when only a small dataset is available, as it is the case in thermite materials. But more generally, this research represents a significant advancement for large-scale problems in energetic materials science and engineering, where predicting the effect of feature modification is desired but limited simulations or experiments can be afforded due to their high cost.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 3-13"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning thermal stability and mechanical sensitivity of polynitro compounds via integrating energetic ionic salts","authors":"Mei-Qi Xu,&nbsp;Wen-Shuai Dong,&nbsp;Zu-Jia Lu,&nbsp;Cong Li,&nbsp;Chao Zhang,&nbsp;Bin-Shan Zhao,&nbsp;Deng-Ke Li,&nbsp;Feng-Yuan Tian,&nbsp;Qi-Yao Yu,&nbsp;Jian-Guo Zhang","doi":"10.1016/j.enmf.2025.02.003","DOIUrl":"10.1016/j.enmf.2025.02.003","url":null,"abstract":"<div><div>Polynitro energetic compounds are a class of oxidant-rich energetic materials, playing a significant role in the field of solid propellants. Generally, an increase in the number of nitro groups present in these compounds is associated with a decrease in thermal stability, while simultaneously resulting in an enhancement of mechanical sensitivity. The incorporation of nitrogen-containing organic bases in the synthesis of polynitro energetic ionic salts facilitates a more uniform distribution of charge and promotes the formation of both intramolecular and intermolecular hydrogen bonds. This strategy effectively enhances the thermal stability of HEDMs while decreasing their mechanical sensitivity. In this study, two polynitro nitrogen-containing organic salts based on the triazole framework, namely ammonium salt (<strong>4</strong>) and hydroxylamine salt (<strong>5</strong>), were designed and synthesized. Comprehensive characterization revealed that both <strong>4</strong> and <strong>5</strong> exhibited excellent detonation performance (<em>D</em>: 8220–8959 m⋅s⁻¹), good thermal stability (<em>T</em>_<em>d</em>: 154–175°C), and low mechanical sensitivity (<em>IS</em>: 30–32 J; <em>FS</em>: 240–288 N). Therefore, nitrogen-containing organic salts enhance the overall performance of polynitro energetic compounds, offering significant advantages in terms of safety and application potential.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 59-66"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new fluorescent probe based on BODIPY for testing NO2 released from propellants","authors":"Ying-cui Cui ,&nbsp;De-bin Xia ,&nbsp;Zhong-yu Cui ,&nbsp;Yu-jing Li ,&nbsp;Jian Zhang ,&nbsp;Ping Wang ,&nbsp;Ting Guo ,&nbsp;Kai-feng Lin ,&nbsp;Yu-lin Yang","doi":"10.1016/j.enmf.2024.11.001","DOIUrl":"10.1016/j.enmf.2024.11.001","url":null,"abstract":"<div><div>After long-term storage, solid propellants often exhibit various aging characteristics. This study presents a strategy for assessing the state of propellants using the Boron-dipyrrole Ni complex (<strong>BDP-Ni</strong>) as a probe. The thermogravimetric and cyclic voltammetry results indicate that the probe <strong>BDP-Ni</strong> exhibits excellent thermal stability and electrochemical stability. By utilizing both solution and thin films of <strong>BDP-Ni</strong>, we successfully detected NO₂ gas and observed a significant fluorescence intensity response to varying concentrations of NO₂. Subsequently, selectivity experiments with other characteristic gases confirmed the high specificity of <strong>BDP-Ni</strong> for NO₂. Furthermore, accelerated aging experiments of propellants were conducted alongside <strong>BDP-Ni</strong> films under identical conditions. This method can not only calculate the NO₂ gas concentration released from propellants based on fluorescence changes of <strong>BDP-Ni</strong> but also infer the state of propellants. The probe can additionally function as an 'alarm' to evaluate the extent of stabilizer consumption in the propellant. This work illustrates the preparation of the fluorescence probe and offers a new approach for detecting characteristic gases released from propellants.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 112-117"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atmosphere effects on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) nanoparticle pyrolysis: A ReaxFF molecular dynamics study","authors":"Jia-lu Guan ,&nbsp;Guan-chen Dong ,&nbsp;Yi-dan Tao ,&nbsp;Jing Lv ,&nbsp;Ling-hua Tan ,&nbsp;Xiao-na Huang ,&nbsp;Guang-cheng Yang","doi":"10.1016/j.enmf.2025.03.006","DOIUrl":"10.1016/j.enmf.2025.03.006","url":null,"abstract":"<div><div>1,3,5-Triamino-2,4,6-trinitrobenzene (TATB), an insensitive explosive, is exposed to the atmosphere during manufacture, storage and use, which can lead to changes in energy and sensitivity, particularly in nanoparticles. However, the underlying mechanisms of atmosphere effect on TATB pyrolysis remain poorly elucidated due to the limitations of experimental techniques in terms of temporal and spatial scales. This study employs molecular dynamics simulations to explore the impact of common atmospheres, including N₂ atmosphere, H₂O atmosphere, and NH₃ atmosphere, on the pyrolysis of TATB nanoparticles at the atomic level. The results demonstrate that all three atmospheres inhibit TATB pyrolysis, with N₂ atmosphere exhibiting the strongest inhibition, followed by NH₃ atmospheres, and H₂O atmosphere. Regarding the intrinsic mechanism, the inhibitory effects of different atmospheres can be classified into two categories: The influence of N₂ atmosphere and H₂O atmosphere is inert, as they hardly directly react with TATB but instead hinder the initial dehydrogenation reaction, thereby affecting the formation of key intermediates and final products; in contrast, NH₃ atmospheres not only inhibits these reactions but also tends to directly react with TATB to form larger molecules, which remain stable under thermal stimulation and suppress further decomposition of TATB.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Pages 35-41"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover Story","authors":"","doi":"10.1016/S2666-6472(25)00018-1","DOIUrl":"10.1016/S2666-6472(25)00018-1","url":null,"abstract":"","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"6 1","pages":"Page ii"},"PeriodicalIF":3.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}