GGA-FPKKR 法による Fe 基希薄合金中の点欠陥エネルギーの第一原理計算

DOI DOI Web Site Web Site Web Site ほか1件をすべて表示 一部だけ表示 被引用文献5件 参考文献43件 オープンアクセス

書誌事項

タイトル別名
  • Full-Potential KKR Calculations for Point Defect Energies in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation
  • GGA-FPKKRホウ ニ ヨル Feキ キハク ゴウキン チュウ ノ テン ケッカン エネルギー ノ ダイイチ ゲンリ ケイサン

この論文をさがす

説明

  We present systematically ab-initio calculations for defect energies of 3d and 4sp impurities (Sc~Ge) in Fe. The calculations are based on the Generalized-Gradient-Approximation in the density-functional formalism and the full-potential Korringa-Kohn-Rostoker (FPKKR) Green's function method. We first examine the distance dependence, from the 1st- to 10th-nearest neighbors, of the impurity-impurity (I-I; I=Sc~Ge) interaction energies (Eint) and show that for most cases, the 1st-nearest neighboring I-I interaction energies (Eint1) are dominant. We found that fundamental features of phase diagrams of Fe-based binary alloys, such as segregation, solid solution, and order, known experimentally, may be classified by use of the sign and magnitude of Eint1. Second we discuss the calculated results for the 1st- and 2nd-nearest neighboring interaction energies of perturbed-angular-correlation (PAC)-probe Sn with 3d and 4sp impurities in Fe. The comparison of the calculated results with available experimental results shows that the observed attraction for Sn-Co, Sn-Ni, and Sn-Cu may be understood by the 1st-nearest neighboring interaction energies of these impurity pairs, while the observed repulsion for Sn-Ga, and Sn-Ge by the 2nd-nearest neighboring interaction energies of these impurity pairs. We also discuss the magnetism of single impurities X (=Sc~Cu) in Fe. The anti-parallel coupling to the bulk magnetization of the neighboring Fe atoms is stable for Sc~Mn, while the parallel coupling for Fe~Cu.<br>

収録刊行物

  • 日本金属学会誌

    日本金属学会誌 78 (6), 235-240, 2014

    公益社団法人 日本金属学会

被引用文献 (5)*注記

もっと見る

参考文献 (43)*注記

もっと見る

関連プロジェクト

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ