初期分子動力学シミュレーションによる液体ゲルマニウムの動力学特性の研究
| Autor: | Munejiri, Shuji, Shimojo, Fuyuki, Hoshino, Kozo, Itami, Toshio |
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| Jazyk: | angličtina |
| Rok vydání: | 2002 |
| Předmět: | |
| Zdroj: | Modeling and Precise Experiments of Diffusion Phenomena in Melts Under Microgravity: Annual Report 2000. :41-47 |
| ISSN: | 1345-7888 |
| Popis: | Dynamic structures of liquid germanium at the temperature of 1253 K were investigated by a long-time (66 ps) first-principles molecular-dynamics simulation. The calculated structure factor is in good agreement with the results of the neutron and x-ray diffraction experiments. It is found that an atom diffuses quickly not only when its coordination number becomes smaller but also when surrounding atoms are moving together to almost the same direction. Moreover it was found out that each atom migrates staying in a group of several neighboring atoms for 0.3-0.5 ps. The calculated dynamic structure factors and the dispersion relation are in excellent agreement with the result of the recent x-ray inelastic scattering experiment. 資料番号: AA0033133001 レポート番号: NASDA-TMR-010019E |
| Databáze: | OpenAIRE |
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