Zr_(55)Al_(10)Ni_(5)Cu_(30)非晶合金晶化相转变的价电子结构分析  

Valence electron structure analysis of crystallization phase transition of Zr_(55)Al_(10)Ni_(5)Cu_(30) amorphous alloy

作　　者：屈赫 刘伟东[1] 屈华[1] 杨松 QU He;LIU Weidong;QU Hua;YANG Song(School of Materials Science and Engineering,Liaoning University of Technology,Jinzhou 121001,China)

机构地区：[1]辽宁工业大学材料科学与工程学院,辽宁锦州121001

出　　处：《材料科学与工艺》2023年第5期59-65,共7页Materials Science and Technology

基　　金：辽宁省教育厅面上项目资助(LJK20621);辽宁工业大学大学生创新创业训练计划项目(2020031)。

摘　　要：基于EET理论,计算了F-Zr_(2)(Ni,Cu)和tI-Zr_(2)Cu及tI-Zr_(2)(Cu,Ni)相的价电子结构,用最强键键合力n1、结构单元总成键能力F和单位成键能力Fv分析了F-Zr_(2)Ni亚稳相向tI-Zr_(2)Cu型稳定相的转变过程。研究发现:F-Zr_(2)Ni的n1F-Zr_(2)Ni值比tI-Zr_(2)Cu的n1tl-Zr_(2)Cu值大115.36%,FF-Zr_(2)Niv值比tI-Zr_(2)Cu的FtI-Zr_(2)Cuv值大34.03%;F-Zr_(2)(Ni_(0.3),Cu_(0.7))的n1(F-Zr_(2)(Ni_(0.3),Cu_(0.7)))值比tI-Zr_(2)Cu的n1tl-Zr_(2)Cu值大0.36%,F(F-Zr_(2)(Ni_(0.3),Cu_(0.7)))v值比tI-Zr_(2)Cu的FF-Zr_(2)Niv值大1.25%;tI-Zr_(2)(Cu_(0.6),Ni_(0.4))的n1(tI-Zr_(2)(Cu_(0.6),Ni_(0.4)))值比F-Zr_(2)(Ni_(0.3),Cu_(0.7))的n1(F-Zr_(2)(Ni_(0.3),Cu_(0.7)))值大12.95%,F(tI-Zr_(2)(Cu_(0.6),Ni_(0.4)))v值比F-Zr_(2)(Ni_(0.3),Cu_(0.7))的Fv(F-Zr_(2)(Ni_(0.3),Cu_(0.7)))值大14.41%;从价电子结构角度看,F-Zr_(2)Ni不能直接转变为tI-Zr_(2)Cu,F-Zr_(2)(Ni,Cu)不易分解重构为tI-Zr_(2)Cu;F-Zr_(2)(Ni_(0.3),Cu_(0.7))可分解并转变为tI-Zr_(2)(Cu0.6,Ni0.4)。On the basis of the empirical electron theory of solids and molecules,the valence electron structures of F-Zr(Ni,Cu),tI-Zr_(2)Cu,and tI-Zr2(Cu,Ni)phases were calculated.The transition process of F-Zr_(2)Ni metastable phase to tl-Zr_(2)Cu-type stable phase was analyzed by using the bonding force(n,)of the strongest bond,total bonding capacity(F)of structural unit,and unit bonding capacity(F,).Results show that the n value of F-Zr_(2)Ni was 115.36%larger than that of tI-Zr_(2)Cu,and the F,value was 34.03%larger than that of tI-Zr_(2)Cu.The ni value of F-Zr(Ni_(0.3),Cu_(0.7))was 0.36%larger than that of tI-Zr_(2)Cu,and the F,value was 1.25%larger than that of tI-Zr_(2)Cu.The n,value of tI-Zrz(Cu_(0.6),Ni_(0.4))was 12.95%larger than that of F-Zr_(2)(Ni_(0.3),Cu_(0.7)),and the F,value was 14.41%larger than that of F-Zr2(Nio.3,Cuo.7).In terms of the valence electron structure,F-Zr_(2)Ni could not be directly converted to tI-Zr_(2)Cu,and F-Zr(Ni,Cu)was not easily decomposed and reconstructed into tl-Zr_(2)Cu,while F-Zrz(Ni_(0.3),Cu_(0.7))could be decomposed and transformed into tI-Zr_(2)(Cu0.6,Ni0.4).

关 键 词：价电子结构 Zr_(55)Al_(10)Ni_(5)Cu_(30)非晶合金 转变过程 F-Zr_(2)Ni相 tI-Zr_(2)Cu相 

分 类 号：TG111.1[金属学及工艺—物理冶金]