Al高濃度AlX（X = H～Sn）合金中の相互作用エネルギーのFPKKR法の第一原理計算：I基本的特徴とFermi-Dirac分布による熱電子励起効果

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  • Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H～Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution
  • Al高濃度AlX(X=H~Sn)合金中の相互作用エネルギーのFPKKR法の第一原理計算(1)基本的特徴とFermi-Dirac分布による熱電子励起効果
  • Al コウノウド AlX(X=H~Sn)ゴウキン チュウ ノ ソウゴ サヨウ エネルギー ノ FPKKRホウ ノ ダイイチ ゲンリ ケイサン(1)キホンテキ トクチョウ ト Fermi-Dirac ブンプ ニ ヨル ネツ デンシ レイキ コウカ
  • Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H~Sn) Alloys(1)Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution
  • Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H∼Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution

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<p>We presented systematical ab-initio calculations for the n-body (n = 1-4) interaction energies (IEs) in Al-rich AlX (X = H～Sn) alloys, by using the full-potential Korringa-Kohn- Rostoker Green's function (FPKKR) method, and clarified the fundamental features and the thermal electronic contribution due to the Fermi Dirac (FD) distribution for these IEs. We show the calculated results for the IEs: (1) the 2-body IEs of the X = 3d and 4d impurities are strongly repulsive at the 1st-nearest neighbor (nn) and show the oscillating behavior with the interatomic distance; (2) the 1st-nn 2-body IEs of the X = Ne, Ar, and Kr (inert gas elements) impurities are strongly attractive; (3) the 1st-nn 2-body IEs around X = N (2sp element) are repulsive and relatively high; (4) the thermal electronic contribution due to the FD distribution is considerably high for the X = d impurities, while very low for the X = sp impurities; (5) the n-body (n = 1-4) IEs of the X = 3d and 4d impurities in Al and the thermal electronic contribution for these n-body IEs may be in general lower and lower with the increase in n. It is also discussed that the fundamental features (attraction or repulsion) of the calculated 2-body IEs may be understood by considering the strength differences among the X−X, Al−X, and Al−Al interactions.</p><p> </p><p>Mater. Trans. 61(2020) 94-103に掲載</p>

収録刊行物

  • 日本金属学会誌

    日本金属学会誌 84 (9), 295-303, 2020-09-01

    公益社団法人 日本金属学会

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