First-principles investigation of the structural and electronic properties of Cu_6−xNi_xSn₅ (x = 0, 1, 2) intermetallic compounds

详细信息	查看全文 | 推荐本文 |

• 作者：Chun Yu ; Junyan Liu ; Hao Lu ; Peilin Li ; Junmei Chen
• 关键词：A. Multiphase intermetallics ; E. Ab initio calculations ; E. Phase stability ; prediction ; E. Electronic structure ; calculation
• 刊名：Intermetallics
• 出版年：2007
• 期刊代码：36_09669795
• 类别：ms
• 出版时间：November 2007
• 卷：15
• 期：11
• 页码：1471-1478
• 文件大小：855 K

摘要

Cu_6−xNi_xSn₅ is an important intermetallic compound (IMC), which was known to greatly improve the reliability of the solder joints in integrated circuits. However, the improvement mechanisms and even the crystal structure of the IMC were not fully understood. In this paper, the first-principles calculations were performed to determine the stable structure of Cu_6−xNi_xSn₅ IMC. The structural and electronic properties of Cu_6−xNi_xSn₅ (x = 0, 1, 2) IMCs have been calculated. The results show that Ni atoms preferentially occupied 8f sites (Cu2) and formed Cu₄Ni₂Sn₅. The results of energy calculation and density of states demonstrate that this Cu₄Ni₂Sn₅ IMC had a more stable structure than Cu₆Sn₅. These results are also expected to account for the improvement in the reliability of the solder joint.