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首页> 外文会议> >USE OF ACCURATE STRUCTURE DATA FROM X-RAY POWDER DIFFRACTION TO SIMULATE THE MAGNETIC PROPERTIES OF RARE EARTHS
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USE OF ACCURATE STRUCTURE DATA FROM X-RAY POWDER DIFFRACTION TO SIMULATE THE MAGNETIC PROPERTIES OF RARE EARTHS

机译：利用X射线粉末衍射的精确结构数据模拟稀土的磁性

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摘要

The average paramagnetic susceptibilities of the RE~(3+) ions in RE oxybromide powders, REOBr (RErn= Ce - Nd, Sm, Eu, Tb - Yb), were simulated between 2 and 298 K by calculations based on thernmodified point charge (PCEM) model. The method used employs the detailed structure data determinedrnfrom the Rietveld analyses of the X-ray powder patterns which were measured using an ordinaryrnlaboratory set-up. The results show that the Curie-Weiss behaviour of the temperature evolutionrnof the paramagnetic susceptibility of most REOBr materials could be simulated with high reliabilityrndown to low temperatures. Even the anomalous low temperature behaviour was reproduced ratherrncorrectly for some REOBr samples. It is thus possible to obtain coherent structure data reliablernenough with an ordinary laboratory X-ray diffraction set-up to be used for calculating the paramagneticrnsusceptibility of rare earths in solid state compounds.
机译：通过基于热改性点电荷的计算，在2到298 K之间模拟了RE氧溴化物粉末REOBr（RErn = Ce-Nd，Sm，Eu，Tb-Yb）中RE〜（3+）离子的平均顺磁化率（ PCEM）模型。所使用的方法采用了从X射线粉末图案的Rietveld分析确定的详细结构数据，这些数据是使用常规实验室设置进行测量的。结果表明，大多数REOBr材料的顺磁化率可以模拟温度演化的居里-魏斯行为，并能可靠地模拟到低温。对于某些REOBr样品，即使异常的低温行为也被正确地再现。因此，有可能使用普通的实验室X射线衍射装置获得足够可靠的相干结构数据，以用于计算固态化合物中稀土的顺磁敏感性。

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  • 来源
    《》|2001年|p.98-103|共6页
  • 会议地点 Steamboat Springs CO(US);Steamboat Springs CO(US);Steamboat Springs CO(US)
  • 作者

    Jorma H?ls?; Manu Lahtinen; Mika Lastusaari; Janne Niittykoski; Regino Sáez Puche; Jussi Valkonen;

  • 作者单位

    University of Turku, Department of Chemistry, FIN-20014 Turku, Finland ENSCP, CNRS, UMR 7574, Laboratoire de Chimie Appliquée de l’Etat Solide, 11, rue Pierre et Marie Curie, F-75231 Paris Cedex 05, France;

    rnUniversity of Jyv?skyl?, Department of Chemistry, P.O. Box 35, FIN-40351 Jyv?skyl?, Finland;

    rnUniversity of Turku, Department of Chemistry, FIN-20014 Turku, Finland Graduate School of Materials Research, Turku, Finland;

    rnUniversity of Turku, Department of Chemistry, FIN-20014 Turku, Finland Graduate School of Materials Research, Turku, Finland;

    rnUniversidad Complutense, Facultad Ciencias Químicas, Departamento de Química Inorgánica I, Ciudad Universitaria, E-28040 Madrid, Spain;

    rnUniversity of Jyv?skyl?, Department of Chemistry, P.O. Box 35, FIN-40351 Jyv?skyl?, Finland;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 X射线、紫外线、红外线;
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