The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys gamma/gamma ' interface: A first principles calculation

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	The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys gamma/gamma ' interface: A first principles calculation
	Y. J. Wang; C. Y. Wang
	2008
发表期刊	Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing
ISSN	0921-5093
卷号	490 期号:1-2 页码:242-249
摘要	The site preference of Re, Ru on the y/y' interface and their influence on the partitioning behaviors of W, Mo in the y and y' phase have been investigated by DMol3 calculation. The transfer energy results show that both Re and Ru exhibit a weak Ni site preference. When Re substitutes Ni on the y/y' interface, it is found a reverse partitioning behavior of W, while the partitioning behavior of Mo was not affected. In contrast, Ru's substitution for Ni on the interface does not affect the partitioning behaviors of W, Mo, which is in agreement with experimental results. In addition, the different interface strengthening mechanisms for Re and Ru are investigated by the electronic structure analysis of the Mulliken population, the impurity-induced charge redistribution and the partial density of states. Results show that the alloying strengthening effect of Re is mainly due to the direct bonding of Re and the host atoms. Whereas, the addition of Ru is effective for improving the phase stability of Ni-based superalloys. (c) 2008 Elsevier B.V. All rights reserved.
部门归属	[wang, yun-jiang; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wang, chong-yu] chinese ctr adv sci & technol, world lab, beijing 100080, peoples r china.;wang, yj (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china;wangyunjiang05@mails.tsinghua.edu.cn
关键词	Ni-based Superalloys Interface Site Preference Strengthening Partitioning Single-crystal Superalloys Site Substitution Phase-stability Lattice Misfit Pseudopotentials Gamma'-ni3al Temperature Preference Elements Ni3al
URL	查看原文
WOS记录号	WOS:000258389200032
引用统计	被引频次：42[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33164
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. J. Wang,C. Y. Wang. The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys gamma/gamma ' interface: A first principles calculation[J]. Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing,2008,490(1-2):242-249.
APA	Y. J. Wang,&C. Y. Wang.(2008).The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys gamma/gamma ' interface: A first principles calculation.Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing,490(1-2),242-249.
MLA	Y. J. Wang,et al."The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys gamma/gamma ' interface: A first principles calculation".Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing 490.1-2(2008):242-249.