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J. Jpn Inst. Metal 71(10) 860.pdf1.59 MBPDFView/Open
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Title: 新規化合物探索のための電子論計算に基づくAB二元系化合物の安定性評価と四元系金属間化合物への拡張
Other Titles: An Approach for a Broad Search of New Compound Using the First Principles Calculation; AB Type Binary and Quaternary Intermetallic-Alloy
Authors: 三浦, 誠司1 Browse this author →KAKEN DB
滝沢, 聡2 Browse this author →KAKEN DB
大久保, 賢二3 Browse this author
毛利, 哲雄4 Browse this author →KAKEN DB
Authors(alt): Miura, Seiji1
Takizawa, Satoshi2
Ohkubo, Kenji3
Mohri, Tetsuo4
Keywords: intermetallic compounds
quaternary phase diagram
augmented-spherical-wave (ASW)
Issue Date: 1-Oct-2007
Publisher: 日本金属学会
Journal Title: 日本金属学会誌
Journal Title(alt): Journal of the Japan Institute of Metals
Volume: 71
Issue: 10
Start Page: 860
End Page: 868
Publisher DOI: 10.2320/jinstmet.71.860
Abstract: In order to search stable intermetallic compounds in a broad composition area in ternary, quaternary and higher-order systems, it is effective to utilize the calculation of formation enthalpy for screening prior to the experimental study. As the number of candidates is tremendously large for ternary and quaternary alloys, an augmented-spherical-wave (ASW) method was employed for fast calculation. To evaluate the accuracy of the calculation, the formation enthalpy of B2, L10 and B19 structures of 99 equi-atomic compounds are estimated, and the most stable structure for each alloy is compared with the literature. It is found that 75% of the reported structures are predicted by the calculation results, and B19 structure tends to be evaluated less stable than L10 structure. The formation enthalpy of Heusler-like structure with Co-Fe-Ti-Zr equi-atomic quaternary composition is also estimated and this quaternary compound is unstable comparing with the estimated formation enthalpy of binary B2-CoFe, CoZr, FeTi and FeZr. An experimental study revealed there is a phase near the composition of the quaternary compound, but the structure is Laves-C14 Fe2Zr, neither the Heusler type nor bcc-based structure. It is concluded that the combination of ASW calculation and the experimental study is suitable for a broad search of compounds with relatively symmetric structure.
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)

Submitter: 三浦 誠司

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