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Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究
Alternative TitleA FIRST-PRINCIPLES STUDY ON ELECTRONIC STRUCTURES OF Ni/NiaAl INTERFACES WITH Re AND Ru ADDITIONS
彭平; 陈律; 周惦武; 田泽安; 韩绍昌; 金涛; 胡壮麒
2007
Source Publication金属学报
ISSN0412-1961
Volume43.0Issue:002Pages:137-143
Abstract采用第一原理赝势平面波方法研究了Re与Ru合金化前后,γ—Ni/γ'-Ni3Al相界的电子与能态结构,断裂功计算结果显示:Re置换γ-Ni相区中的Ni或Ru置换,γ'-Ni3Al相区中的Al,均可提高Ni/Ni3Al相界的断裂强度;Re与Ru在相界区复合合金化时,当Re与Ru分别占据共格(002)γ/γ’原子层邻近(001)γ原子层上的Ni原子位与(001)γ’原子层上的Al原子位时,γ-Ni/γ'-Ni3A1相界的断裂强度可进一步提高,若其中的Ru置换,γ'-Ni3Al相区内层Al,则复合合金化Ni/Ni3Al相界的断裂强度不仅没有提高,反而比Ru单独合金化时Ni/Ni3Al相界的断裂强度还低.电子态密度与电子密度分布图的分析表明:Re与Ru合金化对γ-Ni/γ'-Ni3Al相界断裂强度的影响可归因于Re和Ru与其最近邻Ni原子间强烈的电子相互作用引起的相界区域层间原子成键相互作用的改变.
Other AbstractUsing a first-principles plane-wave pseudopotential method, the energetics and electronic structures of Ni/Ni3Al interface with Re and Ru additions have been calculated. The calculation of Griffith rupture work W demonstrated that either the substitution of Re atom for Ni atom in γ-Ni block or Ru atom for Al atom in γ'-Ni3Al block are profitable to improve the rupture strength of the interface. The multiple addition of Re and Ru can further improve the strength of the interface when Re and Ru atoms occupy respectively at Ni and Al sites at (001) atomic layers adjacent to the coherent (002) interfacial atomic layer. Whereas, when Ru atom locates at Al site in γ'-Ni3Al block and far away from the coherent (002) interfacial layer, the multiple addition will decrease the interface strength to a lower value than that with only Ru addition. The analysises of electron densities of states (DOS) and the distributions of valence electron densities revealed that the effect of Re and Ru is attributed to the stronger electronic interactions of Re-Ni and Ru-Ni within first nearest neighbor.
Keywordγ-Ni/γ'-Ni3A1相界 合金化效应 第一原理计算 电子结构
Indexed ByCSCD
Language中文
CSCD IDCSCD:2755443
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/143159
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
Recommended Citation
GB/T 7714
彭平,陈律,周惦武,等. Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究[J]. 金属学报,2007,43.0(002):137-143.
APA 彭平.,陈律.,周惦武.,田泽安.,韩绍昌.,...&胡壮麒.(2007).Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究.金属学报,43.0(002),137-143.
MLA 彭平,et al."Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究".金属学报 43.0.002(2007):137-143.
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