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Effect of Si on the stability of NbCr2 Laves phase in Cr-Mo-Nb system

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Title: Effect of Si on the stability of NbCr2 Laves phase in Cr-Mo-Nb system
Authors: Peng, Li Browse this author
Takizawa, Satoshi Browse this author
Ikeda, Ken-ichi Browse this author
Horiuchi, Toshiaki Browse this author
Miura, Seiji Browse this author →KAKEN DB
Keywords: Laves phase
Density functional theory
Phase stability
Site occupancy
Issue Date: Jul-2019
Publisher: Elsevier
Journal Title: Intermetallics
Volume: 110
Start Page: UNSP 106457
Publisher DOI: 10.1016/j.intermet.2019.03.020
Abstract: An experimental study on a part of the Cr-Nb-Mo-Si quaternary phase diagram associated with the NbCr2 Laves phase is conducted. It is found that most of the Si added to 50Cr-30Mo-20Nb alloys is distributed in the NbCr2 Laves phase and that the amount of Mo in the Laves phase increases with increasing Si addition. The Laves phase in Cr-Mo-Nb alloys with higher Si addition is found to be more stable. Electronic structure calculations based on density functional theory are performed to examine the effects of Mo and Si co-doping on the formation enthalpy of NbCr2. It is found that the co-doping effectively increases the stability of the Laves phase. This result is consistent with the effect of the atomic size ratio D-A/D-B on the stability of the AB(2) Laves phase, where D-A and D-B are the average atomic diameters of atoms occupying the A and B sites of the AB(2) structure, respectively.
Rights: ©2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
Type: article
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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