X-ray diffraction (XRD) and M\"ossbauer spectroscopy techniques combined withtheoretical calculations based on the Korringa-Kohn-Rostoker (KKR) electronicstructure calculation method were used to investigate \sigma-phaseFe_{100-x}Re_{x} alloys (x = 43, 45, 47, 49 and 53). Structural data such assite occupancies and lattice constants were derived from the XRD patters, whilethe average isomer shift and distribution curves of the quadrupole splittingwere obtained from the M\"ossbauer spectra. Fe-site charge-densities and thequadrupole splittings were computed with the KKR method for each lattice site.The calculated quantities combined with the experimentally determined siteoccupancies were successfully used to decompose the measured M\"ossbauerspectra into five components corresponding to the five sublattices.
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机译：X射线衍射（XRD）和M \'ossbauer光谱技术与基于Korringa-Kohn-Rostoker（KKR）电子结构计算方法的理论计算相结合，用于研究\ sigma相Fe_ {100-x} Re_ {x}合金（ x ＝ 43、45、47、49和53）。结构数据例如位点占有率和晶格常数是从XRD图谱获得的，而四极分裂的平均异构体位移和分布曲线是从M'ossbauer谱获得的。用KKR法计算每个晶格位点的Fe位电荷密度和四极分裂。将计算量与实验确定的位占有量结合起来，成功地将测得的Ms'sssbauer谱分解为与五个亚晶格相对应的五个分量。
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