FORTRAN Program ＂PHYLS＂ for the Geometrical prediction of the Structures of 1M and 2M_(1) 2:1 Phyllosilicates Having Space Groups C2/m, C2, and C2/c = 공간군 C2/m, C2 및 C2/c를 갖는 1M 및 2M_(1) 2:1 충상 규산염 광물 구조의 기하학적 예측을 위한 포트란 프로그램 ＂PHYLS＂

국문 초록 (Abstract)

기학학적 분석을 바탕으로 1M 및 2N_(1) 2:1 층상 규산염 광물의 구조를 모델링 하기위한 포트란 프로그램 PHYLS가 개발 되었다. PHYLS를 수행사기 위한 입력자료는 광물의 하학 조성과 d(001) 격자 거리며 , 이로부터의 출력은 단위포 내 결정학적 독립 구조 자리의 위치 그리고 단위포의 크기 및 부피, 측각, 원자간 거리 다면체의 변셩각도등을 포함하는 구조적 요소들이다. PHYLS는 이와 같은 자세한 구조 정보를 사용자가 선택하는 고간군

다국어 초록 (Multilingual Abstract)

FORTRAN program PHYLS was developed to model the structures of 2:1 IM and 2M_(1) phyllosilicates on the basis of geometrical analyses. Input to PHYLS requires the chemical composition and d(001) spacing of the mineral The output from PHYLS consists of the coordinates of the orystallosraphicallyindependent sites in the unit cell, and such structural parameters as the cell dimensions, interaxial angle. cell volume, interatomic distances, and deformation angles of the polyhedra. PHYLS can generate these structural details according to the user's choice of space group and cation configuration. User can choose one of such space groups as C2/m, C2. and C2/c and such cation configurations as random and ordered fetrahedral/octahedral cation configurations . PHYLS simulated the structures of dioctahedral and trioctahedral phyllosilicates having random tetrahedral cation configuration fairIy close to the reported experimentally determined structures. In contrast, the simulated structures for ordered tetrahedral cation configurations showed greater deviation from the experimentally determined structures than those for random configurations. However, if the cations were partially ordered and the sizes of the tetrahedra became similar, the simulated structures showed little deviations from the experimental ones, which suggests that appropriate application of PHYLS may be helpful in various investigations on the relationships between structures and Physicochemical Properties of the phyllosilicates.