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中国物理学会期刊

β-LaNi5·H6的结构和氢占有率

CSTR: 32037.14.aps.36.1355

THE STRUCTURE OF β-LaNi5· H6 AND THE HYDROGEN OCCUPATION

CSTR: 32037.14.aps.36.1355
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  • 关于β-LaNi5·Hx(x~6)的空间群来自中子衍射有三种不同说法:P31m,P321和P6/mmm。本文综合质子NMR二次矩和组态熵等方面对上述争议作了分析。综合分析包括:明确刚性排斥相关半径rc概念;核算P31m,P321和P6/mmm在不同rc设置下的相关系数表;基于中子衍射提供的氢占有率提出可能的统计考虑;适当修改前人关于组态熵计算公式,对比计算值与组态熵实验分析值;根据相同的统计考虑程序计算NMR二次矩并与

     

    There were three different versions on the space group of β-LaNi5·Hx(x~6) based on the neutron diffrection measurements: P31 m, P321 and P6/mmm. The arguments were investigated by a synthetical study which combinated the proton NMR second moment and the confi-gurational entropy analyses. The statement involved: to make clear a concept of the rigid repel-lence correlation radius rc; to deduce the corelation coefficient taples for P31 m, P321 and P6/ mmm at different rc's; to propose possible statistical assumptions based on the occupation numbers provided by the neutron diffrections; to modify the formula for calculating the configura-tional entropy and to contrast the calculated values with the experimental value of configuration-al entropy; to contrast the NMR second moment calculated under the same statistical assumption with the value of the NMR experiment; to select out a appropriate version which is capable to fit all the experimental facts. Having conducted such a synthetical study, the conclusion is that the space group of β-LaNi5·H6 should be P6/mmm.

     

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