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首页> 外文期刊>Materials transactions >Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H similar to Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution
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Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H similar to Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution

机译：用于富含Al的Al-Rich Alx中的相互作用能量的全潜力KKR计算（类似于SN的X = H），I. FERMI-DIRAC分布引起的基本特征和热电子贡献

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摘要

We presented systematical ab-initio calculations for the n-body (n = 1 similar to 4) interaction energies (IEs) in Al-rich AlX (X = H similar to 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 similar to 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.
机译：我们通过使用全潜在的Korringa-Kohn-呈现在富含Al-富含Alx（X = H类似的4）相互作用能量（IE）的N-mobio（n = 1类似于4）相互作用能量（IES）的系统AB-Initio计算。 Rastoker Green的功能（FPKKR）方法，并阐明了这些IES的费米DIRAC（FD）分布引起的基本特征和热电子贡献。我们显示IES的计算结果：（1）X = 3D和4D杂质的2体IE在第一邻邻（NN）中强烈排斥，并显示与内部距离的振荡行为; （2）X = NE，Ar和Kr（惰性气体元件）杂质的第一-NN 2体IE非常有吸引力; （3）X = N（2SP元件）周围的第一-NN 2-Body IE是排斥的，相对较高; （4）由于FD分布引起的热电子贡献对于X = D杂质具有显着高，而X = SP杂质非常低; （5）X = 3D和4d的n = 1类似于4的N = 1，并且对于这些n-mobe ies的热电子贡献，可以在n的增加和下降。还讨论了计算出的2体IES的基本特征（吸引或排斥）可以通过考虑X-X，Al-X和Al-Al相互作用的强度差来理解。

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