First-Principle Investigation of the Structural Stability and Electronic Property of Precipitates on the Cu-Rich Side of Cu-Ni-Si Alloys

被引：0

作者：

龙永强 ^{[1
,2
]}

刘平 ^{[3
]}

刘勇 ^{[4
]}

贾淑果 ^{[4
]}

田宝红 ^{[4
]}

机构：

[1] School of Materials Science and Engineering Shanghai Jiaotong University

[2] School of Materials Science and Engineering,Henan University of Science and Technology

[3] College of Mechanical Engineering University of Shanghai for Science and Technology

[4] School of Materials Science and Engineering Henan University of Science and Technology

来源：

JournalofShanghaiJiaotongUniversity(Science) | 2011年 / 16卷 / 03期

关键词：

precipitate; first-principles; electronic structure; structural stability; Cu-Ni-Si alloy;

D O I：

暂无

中图分类号：

TG146.15 [];

学科分类号：

080502 ;

摘要：

<正>The energetic and electronic structures of precipitates on the Cu-rich side of Cu-Ni-Si alloys were investigated by using the first-principle calculations based on plane-wave pseudopotential method.The negative formation heats and the cohesive energies of these precipitates were estimated with electronic structure calculations, and their structural stability was also analyzed.The results show thatδ-Ni2Si,γ-Ni5Si2 andβ-Ni3Si precipitates all have great alloying ability and structural stability,which,after comparing their density of states （DOS）,is found attributed to the pseudogap effect near the Fermi level（E_f）and strong hybridization between the Ni-3d and Si-3p states.Compared with the other two precipitates,theδ-Ni2Si precipitate has the greatest structural stability,which is resulted from its lower DOS at E_f and the main bonding peaks slightly moving to the low energy region.

引用

页码：266 / 271

页数：6

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