| First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface | |
| P. Peng; Z. H. Jin; R. Yang; Z. Q. Hu | |
| 2004 | |
| Source Publication | Journal of Materials Science
 |
| ISSN | 0022-2461 |
| Volume | 39Issue:12Pages:3957-3963 |
| Abstract | By using a discrete variational X-alpha (DV-X-alpha) method, the electronic structures and bonding strengths of Ni/Ni3Al (or gamma/gamma') interface with different lattice misfits (delta) were calculated in the framework of the nonrelativistic first-principles theory. In order to describe the effect of d on the interfacial binding strength and the structural stability of coherent gamma/gamma' interface, we calculated the interfacial binding covalent bond density (CBD) and the local environmental total bond overlap population (LTBOP). Very obvious effects of lattice misfits on the electronic structures of coherent gamma/gamma' interface were found. On one hand, less than -0.6% negative lattice misfit can increase the binding strength of the gamma/gamma' interface. On the other hand, the local environmental total bonding strength of the gamma/gamma' interface decreases with increasing magnitude of delta. Therefore, the magnitude and sign of lattice misfit must be carefully controlled to balance the high-temperature creep strength of Ni-base single crystal superalloy and the structural stability of the gamma/gamma' interface when one designs new alloys. (C) 2004 Kluwer Academic Publishers. |
| description.department | chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. hunan univ, mat sci & engn coll, changsha 410082, peoples r china. chinese acad sci, inst met res, titanium alloy lab, shenyang 110016, peoples r china.;peng, p (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;ppeng@imr.ac.cn |
| Keyword | Single-crystal Superalloy Ni-base Superalloys Creep Deformation Electronic-structure Evolution |
| URL | 查看原文 |
| WOS ID | WOS:000221940300013 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/35512 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | P. Peng,Z. H. Jin,R. Yang,et al. First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface[J]. Journal of Materials Science,2004,39(12):3957-3963. |
| APA | P. Peng,Z. H. Jin,R. Yang,&Z. Q. Hu.(2004).First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface.Journal of Materials Science,39(12),3957-3963. |
| MLA | P. Peng,et al."First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface".Journal of Materials Science 39.12(2004):3957-3963. |
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