An Approach for a Broad Search of New Compound Using the First Principles Calculation; AB Type Binary and Quaternary Intermetallic-Alloy

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  • Miura Seiji
    Division of Materials Science and Engineering, Graduate School of Engineering, Hokkaido University
  • Takizawa Satoshi
    Division of Materials Science and Engineering, Graduate School of Engineering, Hokkaido University
  • Ohkubo Kenji
    Division of Materials Science and Engineering, Graduate School of Engineering, Hokkaido University
  • Mohri Tetsuo
    Division of Materials Science and Engineering, Graduate School of Engineering, Hokkaido University

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Other 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
  • シンキ カゴウブツ タンサク ノ タメノ デンシロン ケイサン ニ モトズク AB 2ゲンケイ カゴウブツ ノ アンテイセイ ヒョウカ ト 4ゲンケイ キンゾクカン カゴウブツ エノ カクチョウ

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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.<br>

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