Journal of materials informatics最新文献

Searching new cocrystal structures of CL-20 and HMX via evolutionary algorithm and machine learning potential 通过进化算法和机器学习潜能搜索 CL-20 和 HMX 的新共晶体结构

Journal of materials informatics Pub Date : 2024-05-22 DOI: 10.20517/jmi.2023.37

Zhong-Hao Ye, Feng Guo, Chuan-Guo Chai, Yu-Shi Wen, Zheng-Rong Zhang, Heng-Shuai Li, Shou-Xin Cui, Gui-Qing Zhang, Xiao-Chun Wang

{"title":"Searching new cocrystal structures of CL-20 and HMX via evolutionary algorithm and machine learning potential","authors":"Zhong-Hao Ye, Feng Guo, Chuan-Guo Chai, Yu-Shi Wen, Zheng-Rong Zhang, Heng-Shuai Li, Shou-Xin Cui, Gui-Qing Zhang, Xiao-Chun Wang","doi":"10.20517/jmi.2023.37","DOIUrl":"https://doi.org/10.20517/jmi.2023.37","url":null,"abstract":"In this work, we report the discovery of energy cocrystals using an efficient iterative workflow combining an evolutionary algorithm and a machine learning potential (MLP). The compound 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) has attracted significant attention owing to its higher energy density than traditional energetic materials. However, the higher sensitivity has limited its applications. An important way to reduce its sensitivity involves cocrystal engineering with traditional explosives. Many cocrystal structures are expected to be composed of these two components. We developed an efficient iterative workflow to explore the phase space of CL-20 and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) cocrystals using an evolutionary algorithm and an MLP. The algorithm was based on the Universal Structure Predictor: Evolutionary Xtallography (USPEX) software, and the MLP was the reactive force field with neural networks (ReaxFF-nn ) model. A set of high-density cocrystal structures was produced through this workflow; these structures were further checked via first-principles geometry optimizations. After careful screening, we identified several high-density cocrystal structures with densities of up to 1.937 g/cm3 and HMX: CL-20 ratios of 1:1 and 1:2. The influence of hydrogen bonds on the formation of high-density cocrystals was also discussed, and a roughly linear relationship was found between energy and density.","PeriodicalId":476895,"journal":{"name":"Journal of materials informatics","volume":"26 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141109977","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}

引用次数: 0

Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe₃@N_xC_20-x (x = 0~4): a DFT exploration 通过调节Fe3@NxC20-x (x = 0~4)中N含量调节氮还原反应电催化性能的DFT探索

Journal of materials informatics Pub Date : 2023-11-03 DOI: 10.20517/jmi.2023.32

Bing Han, Fengyu Li

{"title":"Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe3@NxC20-x (x = 0~4): a DFT exploration","authors":"Bing Han, Fengyu Li","doi":"10.20517/jmi.2023.32","DOIUrl":"https://doi.org/10.20517/jmi.2023.32","url":null,"abstract":"The Haber-Bosch (H-B) process, which is widely used in industry to synthesize ammonia, leads to serious energy and environment-related issues. The electrochemical nitrogen reduction reaction (eNRR) is the most promising candidate to replace H-B processes because it is more energy-efficient and environmentally friendly. Atomic-level catalysts, such as single-atom and double-atom catalysts (SACs and DACs), are of great interest due to their high atomic utilization and activity. The synergy between the metal atoms and two-dimensional (2D) support not only modulates the local electronic structure of the catalyst but also controls the catalytic performance. In this article, we explored the eNRR performance of 2D Fe3@Nx C20-x (x = 0~4), whose structure was based on the experimentally synthesized Ag3@C20 sheet, by means of density functional theory calculations. Through calculations, we found that the 2D Fe3@N4C16 with Fe2 site coordinated with four N is a promising eNRR catalyst: the limiting potential is as low as -0.45 V, and the competing hydrogen evolution reaction can be effectively suppressed. Our work not only confirms that the coordination environment of the metal site is crucial for the electrocatalytic activity but also provides a new guideline for designing low-cost eNRR catalysts with high efficiency.","PeriodicalId":476895,"journal":{"name":"Journal of materials informatics","volume":"128 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135818809","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}

引用次数: 0

Physics infused machine learning force fields for 2D materials monolayers 二维材料单层的物理注入机器学习力场

Journal of materials informatics Pub Date : 2023-11-02 DOI: 10.20517/jmi.2023.31

Yang Yang, Bo Xu, Hongxiang Zong

引用次数: 0

Recent advances in the interface structure prediction for heteromaterial systems 异质材料体系界面结构预测研究进展

Journal of materials informatics Pub Date : 2023-10-18 DOI: 10.20517/jmi.2023.24

Ji-Li Li, Ye-Fei Li

引用次数: 0

Understanding oxidation resistance of Pt-based alloys through computations of Ellingham diagrams with experimental verifications 通过Ellingham图的计算和实验验证了解pt基合金的抗氧化性

Journal of materials informatics Pub Date : 2023-10-12 DOI: 10.20517/jmi.2023.17

Xiaoyu Chong, Wei Yu, Yingxue Liang, Shun-Li Shang, Chao Li, Aimin Zhang, Yan Wei, Xingyu Gao, Yi Wang, Jing Feng, Li Chen, Haifeng Song, Zi-Kui Liu

{"title":"Understanding oxidation resistance of Pt-based alloys through computations of Ellingham diagrams with experimental verifications","authors":"Xiaoyu Chong, Wei Yu, Yingxue Liang, Shun-Li Shang, Chao Li, Aimin Zhang, Yan Wei, Xingyu Gao, Yi Wang, Jing Feng, Li Chen, Haifeng Song, Zi-Kui Liu","doi":"10.20517/jmi.2023.17","DOIUrl":"https://doi.org/10.20517/jmi.2023.17","url":null,"abstract":"Thermodynamic calculations of Ellingham diagrams and the forming oxides have been performed relevant to the Pt-based alloys Pt82Al12M6 (M = Cr, Hf, Pt, and Ta). The predicted Ellingham diagrams indicate that the elements Hf and Al are easy to oxidize, followed by Ta and Cr, while Pt is extremely difficult to oxidize. Oxidation experiments characterized by X-ray diffraction (XRD) and electron probe micro-analyzers verify the present thermodynamic predictions, showing that the best alloy with superior oxidation resistance is Pt82Al12Cr6, followed by Pt88Al12 due to the formation of the dense and continuous α-Al2O3 scale on the surface of alloys; while the worse alloy is Pt82Al12Hf6 followed by Pt82Al12Ta6 due to drastic internal oxidation and the formation of deleterious HfO2, AlTaO4, and Ta2O5. The present work, combining computations with experimental verifications, provides a fundamental understanding and knowledgebase to develop Pt-based superalloys with superior oxidation resistance that can be used in ultra-high temperatures.","PeriodicalId":476895,"journal":{"name":"Journal of materials informatics","volume":"2013 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136012669","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}

引用次数: 0

Characterizing the wetting behavior of 2D materials: a review 表征二维材料的润湿行为:综述

Journal of materials informatics Pub Date : 2023-01-01 DOI: 10.20517/jmi.2023.27

Chuanli Yu, Zhaohe Dai

引用次数: 0