日本金属学会誌

J. Japan Inst. Met. Mater, Vol. 84, No. 09 (2020),
pp. 295-303

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

Mitsuhiro Asato1, Chang Liu2, Nobuhisa Fujima3, Toshiharu Hoshino4 and Tetsuo Mohri5

1National Institute of Technology (KOSEN), Niihama College, Niihama 792-8580
2The Institute of Statistical Mathematics, Research Organization of Information and Systems, Tachikawa 190-8562
3Graduate School of Engineering, Shizuoka University, Hamamatsu 432-8561
4Faculty of Engineering, Shizuoka University, Hamamatsu 432-8561
5Institute for Materials Research, Tohoku University, Sendai 980-8577

Abstract:

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.

[doi:10.2320/jinstmet.J2020018]


(Received 2020/04/15)

Keywords:

Korringa-Kohn-Rostoker Green's function method, generalized-gradient approximation, real space cluster expansion for internal energy, n-body (n = 1-4) interaction energies in Al-rich AlX (X = H~Sn) alloys, thermal electronic contribution due to Fermi-Dirac distribution, distance dependence of 2body IEs


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