Journal
MATERIALS TRANSACTIONS
Volume 54, Issue 9, Pages 1667-1672Publisher
JAPAN INST METALS
DOI: 10.2320/matertrans.M2013176
Keywords
iron based dilute alloys; point defects; ab-initio calculations; Korringa-Kohn-Rostoker green's function method; density functional theory; generalized-gradient approximation
Funding
- Ministry of Education, Culture, Sports, Science and Technology (JSPS KAKENHI Grant) [23560792]
- Grants-in-Aid for Scientific Research [23560792, 24560801, 24560802] Funding Source: KAKEN
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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. First we examine the distance dependence, from the 1st- to the 10th-neighbors, of the impurity-impurity (I-I; I = Sc-Ge) interaction energies (E-int) and show that for most cases, the 1st-neighboring I-I interaction energies (E-int(1)) 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 E-int(1). Second we discuss the calculated results for the 1st- and 2nd-neighboring interaction energies of 3d and 4sp impurities with perturbed-angular-correlation (PAC)-probe Sn 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-neighboring interaction energies of these impurity pairs, while the obsreved repulsion for Sn-Ga, and Sn-Ge by the 2nd-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.
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