| Electronic effects of alloying elements Nb and V on body-centred-cubic Fe grain boundary cohesion | |
| J. X. Shang; C. Y. Wang | |
| 2001 | |
| Source Publication | Journal of Physics-Condensed Matter
 |
| ISSN | 0953-8984 |
| Volume | 13Issue:42Pages:9635-9644 |
| Abstract | The segregation effects of Nb and V on bcc FeSigma3[110](111) grain boundary cohesion are studied by the first-principles DMol method within the framework of density functional theory. The calculated segregation energy difference between the grain boundary and the corresponding free surface is -0.51 eV (-0.58 eV) for solute Nb (V), which indicates that both Nb and V could enhance the grain boundary cohesion in body-centred-cubic Fe. We found that the chemical effect and the geometry effect of Nb (V) play crucial but opposite roles in determining whether a material is brittle or ductile. The chemical effect is dominant and advantageous for grain boundary cohesion. Also, Nb and V show very different behaviours: in chemical effect, Nb is more conducive to ductility than V; while in the geometry effect, Nb is less conducive to ductility and more conducive to embrittlement than V. |
| description.department | cent iron & steel res inst, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;shang, jx (reprint author), cent iron & steel res inst, beijing 100081, peoples r china |
| Keyword | First-principles Determination Local-density Embrittlement Iron Phosphorus Hydrogen |
| URL | 查看原文 |
| WOS ID | WOS:000174732900022 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/36794 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | J. X. Shang,C. Y. Wang. Electronic effects of alloying elements Nb and V on body-centred-cubic Fe grain boundary cohesion[J]. Journal of Physics-Condensed Matter,2001,13(42):9635-9644. |
| APA | J. X. Shang,&C. Y. Wang.(2001).Electronic effects of alloying elements Nb and V on body-centred-cubic Fe grain boundary cohesion.Journal of Physics-Condensed Matter,13(42),9635-9644. |
| MLA | J. X. Shang,et al."Electronic effects of alloying elements Nb and V on body-centred-cubic Fe grain boundary cohesion".Journal of Physics-Condensed Matter 13.42(2001):9635-9644. |
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