| 引用本文: | 屈赫,刘伟东,屈华,杨松.Zr55Al10Ni5Cu30非晶合金晶化相转变的价电子结构分析[J].材料科学与工艺,2023,31(5):59-65.DOI:10.11951/j.issn.1005-0299.20220105. |
| QU He,LIU Weidong,QU Hua,YANG Song.Valence electron structure analysis of crystallization phase transition of Zr55Al10Ni5Cu30 amorphous alloy[J].Materials Science and Technology,2023,31(5):59-65.DOI:10.11951/j.issn.1005-0299.20220105. |
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| 摘要: |
| 基于EET理论,计算了F-Zr2(Ni,Cu)和tI-Zr2Cu及tI-Zr2(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-Zr2Ni亚稳相向tI-Zr2Cu型稳定相的转变过程。研究发现:F-Zr2Ni的nF-Zr2Ni1值比tI-Zr2Cu的ntI-Zr2Cu1值大115.36%,FF-Zr2Niv值比tI-Zr2Cu的FtI-Zr2Cuv值大34.03%；F-Zr2(Ni0.3,Cu0.7)的nF-Zr2(Ni0.3,Cu0.7)1值比tI-Zr2Cu的ntI-Zr2Cu1值大0.36%,FF-Zr2(Ni0.3,Cu0.7)v值比tI-Zr2Cu的FF-Zr2Niv值大1.25%； tI-Zr2(Cu0.6,Ni0.4)的ntI-Zr2(Cu0.6,Ni0.4)1值比F-Zr2(Ni0.3,Cu0.7)的nF-Zr2(Ni0.3,Cu0.7)1值大12.95%, FtI-Zr2(Cu0.6,Ni0.4)v值比F-Zr2(Ni0.3,Cu0.7)的FF-Zr2(Ni0.3,Cu0.7)v值大14.41%； 从价电子结构角度看,F-Zr2Ni不能直接转变为tI-Zr2Cu,F-Zr2(Ni,Cu)不易分解重构为tI-Zr2Cu；F-Zr2(Ni0.3,Cu0.7)可分解并转变为tI-Zr2(Cu0.6,Ni0.4)。 |
| 关键词: 价电子结构 Zr55Al10Ni5Cu30非晶合金 转变过程 F-Zr2Ni相 tI-Zr2Cu相 |
| DOI：10.11951/j.issn.1005-0299.20220105 |
| 分类号:TG111.1 |
| 文献标识码:A |
| 基金项目: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). |
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| Valence electron structure analysis of crystallization phase transition of Zr55Al10Ni5Cu30 amorphous alloy |
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QU He, LIU Weidong, QU Hua, YANG Song
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(School of Materials Science and Engineering, Liaoning University of Technology, Jinzhou 121001,China)
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| Abstract: |
| On the basis of the empirical electron theory of solids and molecules, the valence electron structures of F-Zr2(Ni,Cu), tI-Zr2Cu, and tI-Zr2(Cu,Ni) phases were calculated. The transition process of F-Zr2Ni metastable phase to tI-Zr2Cu-type stable phase was analyzed by using the bonding force (n1) of the strongest bond, total bonding capacity (F) of structural unit, and unit bonding capacity (Fv). Results show that the n1 value of F-Zr2Ni was 115.36% larger than that of tI-Zr2Cu, and the Fv value was 34.03% larger than that of tI-Zr2Cu. The n1 value of F-Zr2(Ni0.3,Cu0.7) was 0.36% larger than that of tI-Zr2Cu, and the Fv value was 1.25% larger than that of tI-Zr2Cu. The n1 value of tI-Zr2(Cu0.6,Ni0.4) was 12.95% larger than that of F-Zr2(Ni0.3,Cu0.7), and the Fv value was 14.41% larger than that of F-Zr2(Ni0.3,Cu0.7). In terms of the valence electron structure, F-Zr2Ni could not be directly converted to tI-Zr2Cu, and F-Zr2(Ni,Cu) was not easily decomposed and reconstructed into tI-Zr2Cu, while F-Zr2(Ni0.3,Cu0.7) could be decomposed and transformed into tI-Zr2(Cu0.6,Ni0.4). |
| Key words: valence electron structure Zr55Al10Ni5Cu30 amorphous alloy transition process F-Zr2Ni phase tI-Zr2Cu phase |
