The Transactions of the Korea Information Processing Society (한국정보처리학회논문지)

Korea Information Processing Society (한국정보처리학회)
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A Computer Programming for the Analysis of Crystal Structures

결정 구조들의 해석을 위한 컴퓨터 프로그래밍

  • 김진희 (백제예술대학 컴퓨터그래픽과)
  • Published : 2000.03.01
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Abstract

In this paper a computer programming for the expression of nearest neighbor atoms in face-centered cubic (FCC) and body-centered cubic (BCC) crystals was suggested as one of the approaches to understand each of the crystal structure. By using this computer programming the distance values between a reference atom and the nearest neighbor atoms, and the numbers of the nearest neighbor atoms were calculated ane compared for the FCC and BCC crystals. In this algorithm, the positions of the atoms in a crystal were defined as two categories: the corner atoms and face- or body-centered atoms, and considered respectively. For the same order of nearest neighbor atoms except the second order ones the distance values form the reference atom were smaller in the FCC crystals than those in the BCC. Also, the numbers of he first and third nearest neighbor atoms n the FCC crystals were larger than those in the BCC. This difference was explained by the comparison of each atomic packing ratio of the FCC and BCC crystals. The algorithm used in this programming can also be expanded to the analysis of other crystal structures.

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