A first principles investigation of environmental embrittlement of Co3Ti alloy

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	A first principles investigation of environmental embrittlement of Co3Ti alloy
	G. Lu; J. T. Guo; K. Y. Chen; Z. Q. Hu
	1996
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	44 期号:10 页码:4019-4026
摘要	The first principles discrete variational method (DVM) is used to investigate the alloying effect of Fe, Al and B on the environmental embrittlement of Ll(2) Co3Ti alloy. The values of the binding energy, Fermi energy, bond order, directionality of bonding and density of states are calculated and analyzed. By comparing the results of Fe, Al and B additions with those of the undoped Co3Ti alloy, we can examine the effects of alloying. The present calculations indicate that the addition of Fe and Al creates a more homogeneous electronic distribution at grain boundary and makes the grain boundary cluster less reactive with water. The effect of B on the bonding features is also discussed, the anti-bonding Co-B may suggest that B has little effect on improving the ductility of Co3Ti alloy. Copyright (C) 1996 Acta Metallurgica Inc.
部门归属	lu, g (reprint author), chinese acad sci,inst met res,72 wenhua rd,shenyang 110015,peoples r china
关键词	Grain-boundary Embrittlement Room-temperature Ductility Electronic-structure Intermetallic Compounds Polycrystalline Ni3al Mechanical-properties Boron Behavior Fracture Sulfur
URL	查看原文
WOS记录号	WOS:A1996VL57500012
引用统计	被引频次：13[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/321006/38359
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Lu,J. T. Guo,K. Y. Chen,et al. A first principles investigation of environmental embrittlement of Co3Ti alloy[J]. Acta Materialia,1996,44(10):4019-4026.
APA	G. Lu,J. T. Guo,K. Y. Chen,&Z. Q. Hu.(1996).A first principles investigation of environmental embrittlement of Co3Ti alloy.Acta Materialia,44(10),4019-4026.
MLA	G. Lu,et al."A first principles investigation of environmental embrittlement of Co3Ti alloy".Acta Materialia 44.10(1996):4019-4026.