First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface

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	First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface
	C. Y. Geng; C. Y. Wang; T. Yu
	2005
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	358 期号:1-4 页码:314-322
摘要	By use of first-principles DMol method based on density functional theory, we investigated the alloying effect of refractory elements such as Ta and W in a/2 [110] (001) misfit dislocation core of the gamma/gamma ' interface in single-crystal Ni-base superalloys. The energetic calculations show that both the refractory elements can stabilize the a/2 [110] (001) misfit dislocation core. The analysis of the electronic structure indicates that there is charge accumulation between the refractory impurity atom and the neighboring Ni atoms, and the strong bonds between refractory impurities and Ni atoms are mainly due to the hybridization of impurity d-Ni d orbitals. The introduction of the two refractory impurities results in a strong pinning effect on the a/2 [110] (001) misfit dislocation motion in the gamma/gamma ' interface. (c) 2005 Elsevier B.V. All rights reserved.
部门归属	cent iron & steel res inst, inst funct mat, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. acas shenyang, int ctr mat phys, shenyang 110016, peoples r china. ccast, world lab, beijing 100080, peoples r china.;geng, cy (reprint author), cent iron & steel res inst, inst funct mat, 76 xueyuan nanlu, beijing 100081, peoples r china;gengcuiyu122@sohu.com
关键词	Misfit Dislocation Electronic Structure Gamma/gamma ' Interface Refractory Element Dmol Superalloys Single-crystal Superalloys Nickel-base Superalloy Grain-boundaries Computer-simulation Rhenium Additions Alpha-iron Ni Ni3al Temperature Energy
URL	查看原文
WOS记录号	WOS:000228603800040
引用统计	被引频次：8[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/321006/34848
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Y. Geng,C. Y. Wang,T. Yu. First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface[J]. Physica B-Condensed Matter,2005,358(1-4):314-322.
APA	C. Y. Geng,C. Y. Wang,&T. Yu.(2005).First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface.Physica B-Condensed Matter,358(1-4),314-322.
MLA	C. Y. Geng,et al."First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface".Physica B-Condensed Matter 358.1-4(2005):314-322.