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Towards the first-principles investigation of Ordering Dynamics
| Title: | Towards the first-principles investigation of Ordering Dynamics |
| Authors: | Mohri, Tetsuo Browse this author →KAKEN DB | | Ohno, Munekazu Browse this author | | Chen, Ying Browse this author |
| Keywords: | Phase Field Method | | Cluster Variation Method | | First-principles calculation | | Cluster Expansion method | | Ordering dynamics | | Fe-Pd system | | L10 ordered phase |
| Issue Date: | 2005 |
| Publisher: | Trans Tech Publications |
| Journal Title: | PRICM 5: Proceedings of the 5th Pacific Rim International Conference on Advanced Materials and Processing, Pts 1-5 |
| Start Page: | 3075 |
| End Page: | 3080 |
| Abstract: | Phase Field Method (PFM) is hybridized with Cluster Variation Method (CVM) to investigate the ordering dynamics of L10-disorder transition at atomistic and microstructural scales simultaneously. For this, coarse graining operation is attempted on the inhomogeneous free energy functional of CVM. The resultant gradient energy coefficient is found out to be dependent on temperature and order parameters, which is in marked contrast to a conventional PFM formalism. Electronic structure total energy calculations for Fe-Pd system are incorporated to the hybridized scheme and the first principles calculation of microstructural evolution process is attempted. |
| Description: | Materials Science Forum, Volume 475-479 |
| Rights: | the original is available online at www.scientific.net |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/16873 |
| 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: 毛利 哲夫
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