{"title":"金属碳化物对氢脆的影响:密度泛函理论研究","authors":"Omar Faye, Jerzy A. Szpunar","doi":"10.3390/hydrogen5010009","DOIUrl":null,"url":null,"abstract":"This study uses plane wave density functional theory (DFT) to investigate the effect of certain metal carbides (Niobium carbide, Vanadium carbide, Titanium carbide, and Manganese sulfide) on hydrogen embrittlement in pipeline steels. Our results predict that the interaction of hydrogen molecules with these metal carbides occurs in the long range with binding energy varying in the energy window [0.043 eV to 0.70 eV].In addition, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since atomic state hydrogen interacts with NbC, VC, TiC, and MnS to cause embrittlement, we classified the strength of the hydrogen trapping as TiC + H > VC + H > NbC + H> MnS + H. In addition, our study reveals that the carbon site is a more favorable hydrogen-trapping site than the metal one.","PeriodicalId":13230,"journal":{"name":"Hydrogen","volume":"32 2","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Effect of Metal Carbides on Hydrogen Embrittlement: A Density Functional Theory Study\",\"authors\":\"Omar Faye, Jerzy A. Szpunar\",\"doi\":\"10.3390/hydrogen5010009\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This study uses plane wave density functional theory (DFT) to investigate the effect of certain metal carbides (Niobium carbide, Vanadium carbide, Titanium carbide, and Manganese sulfide) on hydrogen embrittlement in pipeline steels. Our results predict that the interaction of hydrogen molecules with these metal carbides occurs in the long range with binding energy varying in the energy window [0.043 eV to 0.70 eV].In addition, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since atomic state hydrogen interacts with NbC, VC, TiC, and MnS to cause embrittlement, we classified the strength of the hydrogen trapping as TiC + H > VC + H > NbC + H> MnS + H. In addition, our study reveals that the carbon site is a more favorable hydrogen-trapping site than the metal one.\",\"PeriodicalId\":13230,\"journal\":{\"name\":\"Hydrogen\",\"volume\":\"32 2\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-03-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Hydrogen\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/hydrogen5010009\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Hydrogen","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/hydrogen5010009","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
本研究采用平面波密度泛函理论(DFT)研究了某些金属碳化物(碳化铌、碳化钒、碳化钛和硫化锰)对管道钢氢脆的影响。我们的研究结果预测,氢分子与这些金属碳化物的相互作用发生在长程范围内,结合能在能量窗口[0.043 eV 至 0.70 eV]内变化。由于原子态氢与 NbC、VC、TiC 和 MnS 相互作用而导致脆化,我们将捕氢强度分为 TiC + H > VC + H > NbC + H > MnS + H。
Effect of Metal Carbides on Hydrogen Embrittlement: A Density Functional Theory Study
This study uses plane wave density functional theory (DFT) to investigate the effect of certain metal carbides (Niobium carbide, Vanadium carbide, Titanium carbide, and Manganese sulfide) on hydrogen embrittlement in pipeline steels. Our results predict that the interaction of hydrogen molecules with these metal carbides occurs in the long range with binding energy varying in the energy window [0.043 eV to 0.70 eV].In addition, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since atomic state hydrogen interacts with NbC, VC, TiC, and MnS to cause embrittlement, we classified the strength of the hydrogen trapping as TiC + H > VC + H > NbC + H> MnS + H. In addition, our study reveals that the carbon site is a more favorable hydrogen-trapping site than the metal one.