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Physical properties of α-Fe upon the introduction of H, He, C, and N
| Title: | Physical properties of α-Fe upon the introduction of H, He, C, and N |
| Authors: | Sakuraya, Seiji Browse this author | | Takahashi, Keisuke Browse this author | | Wang, Shuai Browse this author | | Hashimoto, Naoyuki Browse this author | | Ohnuki, Somei Browse this author →KAKEN DB |
| Keywords: | BCC Fe | | Density functional theory | | Magnetism | | Hydrogen |
| Issue Date: | Oct-2014 |
| Publisher: | Elsevier |
| Journal Title: | Solid State Communications |
| Volume: | 195 |
| Start Page: | 70 |
| End Page: | 73 |
| Publisher DOI: | 10.1016/j.ssc.2014.07.008 |
| Abstract: | The effects of impurities of H, He, C, and N in α-Fe are investigated in terms of electronic structures using the density functional theory. Calculations reveal that H and He are stable at the T-site while C and N are stable at the O-site within α-Fe. The local strain field by H, He, C, and N in α-Fe causes structural elongation. Furthermore, the decrease of magnetic moment of Fe upon the introduction of C and N is found where the charge transfer is responsible. H, He, C, and N affect the electronic structure of α-Fe and change the fundamental physical properties of α-Fe. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/57439 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 大貫 惣明
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