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陈煜,姚正军,张平则,罗西希,韩培德.Cr、Mo对DO3-Fe3Al力学性能和电子结构影响的理论研究[J].稀有金属材料与工程(英文),2017,46(10):2863~2869.[Chen Yu,Yao Zheng-jun,Zhang Ping-ze,Luo Xi-Xi and Han Peide.Theoretical research on the effect of Cr, Mo on the mechanical properties and electronic structure of DO3-Fe3Al[J].Rare Metal Materials and Engineering,2017,46(10):2863~2869.]
Theoretical research on the effect of Cr, Mo on the mechanical properties and electronic structure of DO3-Fe3Al
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Received:January 28, 2016  Revised:May 04, 2016
DOI:
Key words: DO3-Fe3Al intermetallic compounds  alloying effect  first-principles  mechanical properties  electronic structure
Foundation item:国家自然科学基金资助(项目号:51371097);江苏省“六大人才高峰”第十二批高层次人才资助项目(YPC16005-PT);江苏省“青蓝工程”资助;江苏省“高级访问工程师”项目资助
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Chen Yu,Yao Zheng-jun,Zhang Ping-ze,Luo Xi-Xi and Han Peide  
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Abstract:
      The preferred site of Cr or Mo alloying element in the DO3-Fe3Al intermetallic compounds, and the effect of Cr or Mo on the mechanical properties and electronic structure of Fe3Al are investigated by first-principle based on density functional theory. The research demonstrated that Cr or Mo preferred substitutes the Al atom in Fe3Al, and Cr or Mo increases the bulk moduli, rigidity moduli and Young"s modulus of Fe3Al and improves the ductility of Fe3Al. According to the analysis of the electronic structure and the electronic density, the effect on improving the mechanical properties of Fe3Al can be mainly attributed to the s, p, d-state orbital electron of the element Cr or Mo dropped is involved in hybridization of Fe3Al, Cr or Mo has increased the number of the bonding peaks of Fe3Al and overlapping electron number among atoms of Fe3Al, in addition, Cr or Mo decrease the directionality of electron atmosphere between Fe-Fe of Fe3Al.
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