Atomic Defects and Electronic Structure of B2 FeAl, CoAl and NiAl

机译：B2燃料，煤炭和尼亚尔的原子缺陷和电子结构

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The effective formation energies for vacancies and antistructure atoms on both sub-lattices of the B2 structure are calculated for the triad FeAl, CoAl and NiAl by a combination of statistical mechanics with the ab-initio density functional electron theory. The basic assumption is that the defects are noninteracting which can be valid only for small defect concentrations. It is shown that for this approximation the structural defects in Al-rich NiAl and CoAl are definitely vacancies on the transition-metal sublattice and not Al antistructure atoms. The binding energies for various defect pairs in FeAl and NiAl are also calculated, and remarks on the interpretation of the defect energetics in terms of electronic bonding properties are made.

机译：通过统计力学与AB-Initio密度功能电子理论的组合来计算B2结构的空位和天体原子的有效形成能量，用于Triad Feal，煤和Nial。基本假设是缺陷是不交换的，这对于小缺陷浓度仅有效。结果表明，对于这种近似，富含煤层和煤中的结构缺陷绝对是过渡 - 金属子组来的空位，而不是Al andrardure原子。还计算了FEAL和NIAl中各种缺陷对的结合能量，并对电子粘合性能的缺陷能量解释进行了评论。

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来源
《International conference on diffusion in materials》|2001年||共7页
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B.; N. Boernsen; J. Majer; G. Bester; B. Meyer; M. Faehnle;
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中图分类材料;
关键词
ab-initio statistical mechanics; electronic structure; B2-compounds; atomic defects;

机译：AB-Initio统计力学;电子结构;B2-化合物;原子缺陷;

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专利

1. Single-phase interdiffusion in the B2 type intermetallic compounds NiAl, CoAl and FeAl [J] . Ryusuke Nakamura, Koichi Takasawa, Yoshihiro Yamazaki Intermetallics . 2002,第2期

机译：B2型金属间化合物NiAl，CoAl和FeAl中的单相互扩散
2. DETERMINATION OF VACANCY CONCENTRATION AND DEFECT STRUCTURE IN THE B2 TYPE NiAl P-PHASE ALLOYS [J] . M. Kogachi, T. Tanahashi, Y. Shirai, Scripta materialia . 1996,第2期

机译：B2型NiAl P相合金中空位浓度和缺陷结构的测定。
3. Defect structures in FeAl B2 alloys [J] . S. Gialanella, R.S. Brusa, W. Deng Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2001,第0期

机译：FeAl B2合金中的缺陷结构
4. Atomic Defects and Electronic Structure of B2 FeAl, CoAl and NiAl [C] . B., N. Boernsen, J. Majer, International conference on diffusion in materials . 2001

机译：B2燃料，煤炭和尼亚尔的原子缺陷和电子结构
5. Defect structures in ordered intermetallics; grain boundaries and surfaces in FeAl, NiAl, CoAl and TiAl. [D] . Mutasa, Batsirai Manyara. 1997

机译：有序金属间化合物中的缺陷结构； FeAl，NiAl，CoAl和TiAl中的晶界和表面。
6. Atomic and electronic structure of twin growth defects in magnetite [O] . Daniel Gilks, Zlatko Nedelkoski, Leonardo Lari, -1

机译：磁铁矿中孪生生长缺陷的原子和电子结构
7. Optical properties and electronic structures of d- and f-electron metals and alloys, Ag-In, Ni-Cu, AuGa2, PtGa2, [beta]\u27-NiAl, [beta]\u27-CoAl, CeSn3, and LaSn3 [O] . Kim, Kwang Joo 1990

机译：d和f电子金属和合金，Ag-In，Ni-Cu，AuGa2，PtGa2，β\ u27-NiAl，β\ u27-CoAl，CeSn3和LaSn3的光学性质和电子结构
8. Analysis of the Defect Structure of B2 Feal Alloys [R] . Bozzolo, G., Ferrante, J., Noebe, R. D., 1995

机译：B2 Feal合金缺陷结构分析

Atomic Defects and Electronic Structure of B2 FeAl, CoAl and NiAl

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