部分プロファイル緩和と最大エントロピー法を導入した粉末構造解析
1999 年 28 巻 2 号 p. 57-63
詳細
1999 年 28 巻 2 号 p. 57-63
A Rietveld-refinement program, RIETAN-98, has two advanced features: partial profile relaxation and whole-pat-tern fitting based on a maximum-entropy method (MEM). Partial profile relaxation means that primary profile parameters of isolated reflections can be locally refined independently of secondary profile parameters. It was combined with three split-type profile functions to obtain better fits between observed and calculated patterns, particularly in samples showing anisotropic pro-file broadening. Further, RIETAN-98 has been combined with a MEED program for the MEM to grow into a joint software named REMEDY, which makes it possible to carry out MEM analysis and whole-pattern fitting alternately. REMEDY is very useful for modifying incomplete structural models and analyzing highly disordered structures.
