Theoretical Investigation of Fe-Based Phase Equilibria from the First-Principles |
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| Journal | Materials Science Forum (Volumes 475 - 479) |
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| Volume | PRICM-5 |
| Edited by | Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie |
| Pages | 3127-3130 |
| DOI | 10.4028/www.scientific.net/MSF.475-479.3127 |
| Citation | Ying Chen et al., 2005, Materials Science Forum, 475-479, 3127 |
| Online since | January, 2005 |
| Authors | Ying Chen, Shuichi Iwata, Tetsuo Mohri |
| Keywords | Cluster Expansion Method, Cluster Variation Method, Debye-Gruneisen Model, Fe-Ni Alloy System, Fe-Pd Alloy System, Fe-Pt Alloy System, First-Principles Calculations, Magnetism, Order-Disorder |
| Abstract | Theoretical investigation of the phase equilibira of three kinds of Fe-based alloys, Fe-Ni, Fe-Pd and Fe-Pt systems is attempted by combining FLAPW total energy calculations and Cluster Variation Method. It is revealed that the magnetism plays a crucial role in the phase stability and spin polarized calculation is indispensable. The experimental L10-disorder transition temperatures are reproduced with fairly high accuracy. Thermal vibration effects incorporated based on the Debye-Gruneisen model further improve the calculated transition temperatures. Furthermore, the influence of the various effective cluster interactions on phase stability is calculated systematically. |
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