TY - JOUR
T1 - Molecular dynamics analysis on diffusion of point defects
AU - Kakimoto, K.
AU - Umehara, T.
AU - Ozoe, H.
N1 - Funding Information:
This work was conducted as JSPS Research for the Future Program in the Area of Atomic-Scale Surface and Interface Dynamics. The New Energy and Industrial Technology Development Organization (NEDO) through the Japan Space Utilization Promotion Center (JSUP) supported part of this work. This work was partially carried out under the support of Grant-in Aid to the Science Research by the Ministry of Education, Science and Culture.
PY - 2000/3/1
Y1 - 2000/3/1
N2 - Molecular dynamics simulation was carried out to estimate diffusion constants and mechanism of point defects such as a single vacancy and a self-interstitial atom under hydrostatic pressure. The Stillinger-Weber potential was used-as a model potential, which is widely accepted for modeling of silicon crystals and melts. We obtained the following results on a self-interstitial atom from the calculation. (1) Diffusion constants of self-interstitial are almost independent of pressure in the range from -50 to +50 kbar. (2) A self-interstitial atom diffuses with the formation of dumbbell structure, which is aligned in [1 1 0] direction. For single vacancy, the following clarified. (1) Diffusion constants of vacancy are also independent of pressure in the range from -40 to +40 kbar. (2) A vacancy diffuses with a switching mechanism to the nearest-neighbor atoms in lattice site.
AB - Molecular dynamics simulation was carried out to estimate diffusion constants and mechanism of point defects such as a single vacancy and a self-interstitial atom under hydrostatic pressure. The Stillinger-Weber potential was used-as a model potential, which is widely accepted for modeling of silicon crystals and melts. We obtained the following results on a self-interstitial atom from the calculation. (1) Diffusion constants of self-interstitial are almost independent of pressure in the range from -50 to +50 kbar. (2) A self-interstitial atom diffuses with the formation of dumbbell structure, which is aligned in [1 1 0] direction. For single vacancy, the following clarified. (1) Diffusion constants of vacancy are also independent of pressure in the range from -40 to +40 kbar. (2) A vacancy diffuses with a switching mechanism to the nearest-neighbor atoms in lattice site.
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U2 - 10.1016/S0022-0248(99)00646-6
DO - 10.1016/S0022-0248(99)00646-6
M3 - Conference article
AN - SCOPUS:0033887785
VL - 210
SP - 54
EP - 59
JO - Journal of Crystal Growth
JF - Journal of Crystal Growth
SN - 0022-0248
IS - 1
T2 - 8th International Conference on Defects-Recognition, Imaging and Physics in Semiconductors
Y2 - 15 September 1999 through 18 September 1999
ER -