First-principles calculations in processing of nuclear resonance spectra

被引：4
|
作者：
Arzhnikov, A. K. [1 ]
Dobysheva, L. V. [1 ]
机构：
[1] Russian Acad Sci, Ural Branch, Phys Tech Inst, Izhevsk 426001, Russia
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 49卷 / 02期
关键词：
First-principles calculation; Mossbauer spectroscopy; Nuclear magnetic resonance; HYPERFINE PARAMETER DISTRIBUTIONS; LOCAL MAGNETIC-MOMENTS; INTERMETALLIC COMPOUNDS; MOSSBAUER-SPECTROSCOPY; ALLOYS; FE; FIELDS; NI; CO; APPROXIMATION;
D O I：
10.1016/j.commatsci.2010.05.016
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Some nuclear resonance experiments are reconsidered using comparison with first-principles calculations. The general problem of processing of spectra and further interpretation of parameters obtained is discussed. The parameters of hyperfine interaction for systems Fe5SiC, Fe-Si, Fe-Al and a multilayer system Fe9/Cr5 are calculated. Typical mistakes in processing of Mossbauer or NMR spectra and estimation of local atomic properties are revealed. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：313 / 320
页数：8
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