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(Fe,Cr)_(7)C_(3)/MoC界面电子特性的第一性原理研究
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作者 高梦锞 魏世忠 +2 位作者 吴巧合 袁智康 熊美 《材料导报》 EI CAS CSCD 北大核心 2022年第9期83-88,共6页
本工作采用第一性原理平面波赝势的方法,从原子尺度系统探讨了Mo元素对过共晶Fe-Cr-C合金的作用机理,丰富了合金元素对抗磨钢铁材料作用机理的理论数据库。通过构建(Fe,Cr)_(7)C_(3)和MoC的晶体结构和表面模型,计算了各晶体的体相特征,... 本工作采用第一性原理平面波赝势的方法,从原子尺度系统探讨了Mo元素对过共晶Fe-Cr-C合金的作用机理,丰富了合金元素对抗磨钢铁材料作用机理的理论数据库。通过构建(Fe,Cr)_(7)C_(3)和MoC的晶体结构和表面模型,计算了各晶体的体相特征,经表面能判定标准确定了各表面模型的原子层数,在此基础上建立了(Fe,Cr)_(7)C_(3)(0001)/MoC(111)界面结构模型,并计算了该界面的稳定性以及电子结构特性等。计算结果表明:采用以Mo终止的五层MoC(111)表面模型和13层(Fe,Cr)_(7)C_(3)(0001)表面模型构建(Fe,Cr)_(7)C_(3)(0001)/MoC(111)界面模型,该界面模型的理想界面结合功为7.47 J/m^(2),说明该界面在理论上是稳定的,界面结合强度较好。此外,(Fe,Cr)_(7)C_(3)(0001)/MoC(111)界面是由极性共价、离子键和金属键连接,表明界面原子间结合强度较高,(Fe,Cr)_(7)C_(3)可以吸附在MoC上,同时MoC作为(Fe,Cr)_(7)C_(3)碳化物的异质形核核心可以细化过共晶Fe-Cr-C合金中的主要硬质相晶粒,从而提高过共晶Fe-Cr-C合金的耐磨性。 展开更多
关键词 (Fe cr)_(7)c_(3)/Moc界面 过共晶Fe-cr-c合金 M_(7)c_(3)碳化物 第一性原理
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SCANNING TUNNELING MICROSCOPY OF (CrFe)7C3 被引量:1
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《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 1995年第1期19-22,共4页
The microstructure of(CrFe)_7C_3 has been studied with scanning tunneling microscopy.It shows that a carbide consists of colonies which are full of stacking faults. The stacking faults in one colony are parallel while... The microstructure of(CrFe)_7C_3 has been studied with scanning tunneling microscopy.It shows that a carbide consists of colonies which are full of stacking faults. The stacking faults in one colony are parallel while those in different colonies lie at angle with each other. 展开更多
关键词 scanning tunneling microscopy stacking fault (crFe)_7c_3
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Microstructural evolution of a silicon carbide-carbon coated nanostructured ferritic alloy composite during in-situ Kr ion irradiation at 300℃ 450℃ 被引量:1
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作者 Kaustubh Bawane Kathy Lu +4 位作者 Xian-Ming Bai Jing Hu Meimei Li Peter M.Bald Edward Ryan 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2021年第12期75-83,共9页
This work focuses on irradiation behaviors of a novel silicon carbide and carbon coated nanostructured ferritic alloy(SiC-C@NFA)composite for potential applications as a cladding and structural material for next gener... This work focuses on irradiation behaviors of a novel silicon carbide and carbon coated nanostructured ferritic alloy(SiC-C@NFA)composite for potential applications as a cladding and structural material for next generation nuclear reactors.The SiC-C@NFA samples were irradiated with 1 MeV Kr ions up to 10 dpa at 300 and 4500 C.Microstructures and defect evolution were studied in-situ at the IVEM-Tandem facility at Argonne National Laboratory.The effects of ion irradiation on various phases such asα-ferrite matrix,(Fe,Cr)_(7)C_(3),and(Ti,W)C precipitates were evaluated.Theα-ferrite matrix showed a continuous increase in dislocation density along with spatial ordering of dislocation loops(or loop strings)at>5 dpa.The size of the dislocation loops at 450℃was larger than that at 300℃.The nucleation and growth of new(Ti,W)C precipitates inα-ferrite grains were enhanced with the ion dose at 450℃.This study provides new insight into the irradiation resistance of the SiC-C@NFA system. 展开更多
关键词 In-situ ion irradiation Ferritic steel (fecr)_(7)c_(3) Metal matrix composite Fuel cladding
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