Development of the three-dimensional visualization system for crystal, volumetric and morphology data and its application to mineralogical sciences

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  • 結晶構造・電子/核密度・結晶外形等の三次元可視化システムの開発と鉱物学への応用
  • 日本鉱物科学会応用鉱物科学賞第7回受賞者 受賞記念研究紹介 結晶構造・電子/核密度・結晶外形等の三次元可視化システムの開発と鉱物学への応用
  • ニホン コウブツ カガクカイ オウヨウ コウブツ カガクショウ ダイ7カイ ジュショウシャ ジュショウ キネン ケンキュウ ショウカイ ケッショウ コウゾウ ・ デンシ/カク ミツド ・ ケッショウ ガイケイ トウ ノ サンジゲン カシカ システム ノ カイハツ ト コウブツガク エ ノ オウヨウ

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Abstract

  Three-dimensional visualization system VESTA and maximum-entropy method (MEM) analyses program Dysnomia have been developed for mineralogical and crystallographic studies. VESTA seamlessly visualizes multiple numbers of crystal, volumetric and morphology data in a same graphic window. It can calculate and output a variety of crystallographic information. Dysnomia is much faster than its predecessor PRIMA, and has several new features including a brand-new L-BFGS algorithm and a new type of constraints. Dysnomia is virtually integrated with a pattern fitting system RIETAN-FP for the MEM-based pattern fitting. These programs have been widely used in thousands of researches not limited to mineralogy but also in a variety of areas including chemistry, materials science, bioscience, electronic state calculations and so on.<br>

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