Crystallographic Analysis of Structural Changes in Cubic Crystals(Condensed matter: structure and mechanical and thermal properties)

概要

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In order to analyze atomistic defects or resultant phase transitions caused by an external or an internal disturbance, we have proposed a numerical methodology termed pixel mapping (PM) on the basis of crystallography. This method was first used for a diamond-type crystal [Phys. Rev. B 66 (2002) 094103], to quantify the mesoscopic or macroscopic structural changes in crystals from microscopic information about atomistic redistribution, which is supplied in the form of digital data obtained by a molecular dynamics simulation. We have analyzed point defects, agglomerated defects, and crystalline-to-amorphous transitions by defining a long-range-order parameter that characterizes the degree of perfection of a crystal. The major advantage of the PM method is a coarse-grained methodology by which the Miller indices of planar defects are defined. In this study, we have extended the PM method to cover the 24 prototypes of cubic crystals listed in the StrukturBericht database and we present the PM Table for those prototypes. Because of the great variety of prototypes, it is possible to discover the emergence of a new crystalline structure and antiphase domains in compound crystals, in addition to the phase transitions discussed for monatomic crystals. The use of the PM method to detect planar or linear defects with low Miller indices is presented to illustrate the power of the technique.
社団法人日本物理学会の論文
2007-03-15