| Electronic Theoretical Study of the Interaction between Rare Earth Elements and Impurities at Grain Boundaries in Steel |
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| 引用本文： | 刘贵立,张国英,李荣德. Electronic Theoretical Study of the Interaction between Rare Earth Elements and Impurities at Grain Boundaries in Steel[J]. 中国稀土学报(英文版), 2003, 21(3): 372-374 |
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| 作者姓名： | 刘贵立 张国英 李荣德 |
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| 作者单位： | Materials Science and Engineering College，Shenyang University of Technology，Materials Science and Engineering College，Shenyang University of Technology，Materials Science and Engineering College，Shenyang University of Technology Shenyang 110023，China，Shenyang 110023，China，Shenyang 110023，China |
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| 基金项目： | ProjectsupportedbyMinistryofEducationSponsorProjecttoEliteTeacherinCollege ( 0 0 2 7119) |
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| 摘 要： | Rareearths(RE)aresurfaceactiveelements ,theirapplicationsinmetalmaterialscanbesum marizedaspurification ,modificationandall oying[1～ 3 ] .Itisaveryattractivesubjectthattheinter actionofREelementswithlowmeltingpointimpuri tiesintheregionofGBs ,suchasP ,S ,As ,Sbandsoon .ResultsofexperimentsshowthatsegregationinGBsofasmallamountofREinsteelrestrainsharmfulimpuritiessuchasP ,S ,As ,Pb ,Sb ,tosegregateto wardsGBs ,soREelementscancleanseandenhanceGBs ,therebyimprovethehightemperatureducti…
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| 关 键 词： | 金属材料 晶界 递归方法 稀土 钢材料 杂质 |
Electronic Theoretical Study of the Interaction between Rare Earth Elements and Impurities at Grain Boundaries in Steel |
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| Liu Guili ,Zhang Guoying,Li Rongde. Electronic Theoretical Study of the Interaction between Rare Earth Elements and Impurities at Grain Boundaries in Steel[J]. Journal of Rare Earths, 2003, 21(3): 372-374 |
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| Authors: | Liu Guili Zhang Guoying Li Rongde |
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| Affiliation: | Liu Guili *,Zhang Guoying,Li Rongde |
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| Abstract: | The model of dislocations was used to construct the model of grain boundary (GB) with pure rare earths, and rare earth elements and impurities. The influence of the interaction between rare earth elements and impurities on the cohesive properties of 5.3° low angle GB of Fe was investigated by the recursion method. The calculated results of environment sensitive embeding energy(EESE) show that the preferential segregation of rare earth elements towards GBs exists. Calculations of bond order integrals (BOI) show that rare earth elements increase the cohesive strength of low angle GB, and impurities such as S, P weaken the intergranular cohesion of the GB. So rare earth element of proper quantity added in steel not only cleanses other harmful impurities off the GBs, but also enhances the intergranular cohesion. This elucidates the action mechanism of rare earth elements in steel from electronic level and offers theoretical evidence for applications of rare earth elements in steels. |
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| Keywords: | metal material grain boundary recursion method impurities the interaction between rare earth elements and impurities rare earths |
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