| 학회 |
한국재료학회 |
| 학술대회 |
2016년 가을 (11/16 ~ 11/18, 경주 현대호텔) |
| 권호 |
22권 2호 |
| 발표분야 |
G. 나노/박막 재료 분과 |
| 제목 |
Computer Simulation for the XRD Patterns of Silver Nanopowders |
| 초록 |
X-ray diffraction patterns of commercial Ag nanopowders have been simulated based on the kinematic theory of X-ray diffraction. TEM analysis revealed that the Ag nanopowders were single crystal spheres of average diameter 5.94nm, and the standard deviation was 1.36. The 2theta range for simulation was 20.00o~100.00o, and a 2theta partition was 0.05o or 0.10o, which results in 1,600 or 800 data points on 2theta axis. Atomic scattering factors at the 2theta partitions were calculated using the Cromer-Mann equation. Number of Ag nanoSpheres in simulation varied from 2,000 to 20,000, and each nanoSphere contained approximately 3,840 Ag atoms. For the random radii of nanoSpheres, interpolation of the histogram obtaind from TEM analysis has been done using the IMSL routnes, random_number(), csakm() and csval(). The concepts of 2-dim probability map and the random isotropic probabiity sphere were proposed for the determination of random variance of radii and the random 3-dim distribution of nanoSpheres. Simulated X-ray diffraction patterns agree well with those measured using the X-ray diffractometer. This work may provide an idea how the variance of radii and the random distribution of nanopowders in 3-dim can be taken into account on the computer simulation of XRD patterns of nanopowdes. |
| 저자 |
Young Eon Ihm1, Kuijong Baek2, JungYong Son1, Mi Ja Woo2, Hyun A Song1
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| 소속 |
1Materials Science & Engineering, 2Chungnam National Univ. |
| 키워드 |
Computer Simulation; Simulation; Nano-Ag; Nano-Silver; Simulation XRD Patterns
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| E-Mail |
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