岩石鉱物科学
Online ISSN : 1349-7979
Print ISSN : 1345-630X
総説
鉱物科学における三次元可視化システム VESTA の応用
門馬 綱一泉 富士夫
著者情報
ジャーナル フリー

2010 年 39 巻 4 号 p. 136-145

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  VESTA is a three-dimensional visualization system for both structural models and volumetric data such as electron and nuclear densities, Patterson functions, electrostatic potentials, and wave functions. VESTA represents crystal structures by ball-and-stick, space-filling, polyhedral, wireframe, stick, dot-surface, and thermal-ellipsoid models. A variety of crystal-chemical information is extractable from fractional coordinates, occupancies, and oxidation states of sites. Volumetric data are displayed as isosurfaces, bird's-eye views, and two-dimensional maps. Isosurfaces can be colored according to other physical quantities such as electrostatic potentials. Translucent isosurfaces and/or slices can be overlapped with a structural model. Collaboration with external programs enables the user to standardize crystal data, simulate X-ray and neutron powder diffraction patterns, and calculate site potentials and Madelung energies. Electron densities determined experimentally are convertible into their Laplacians and electronic-energy densities.

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© 2010 日本鉱物科学会
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