An Investigation to Multibody Potential Function of Metal Atoms
| Autor: | Qie-Da Chen, 陳伽達 |
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| Rok vydání: | 2010 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 98 In this paper, the density functional theory of first principal method was applied to compute the structure of transition metal α-Fe crystal and to investigate the. The software employed in this study was OpenMX. First, we simulate the potential energy of different nucleus distance between two Fe atoms, including electronic kinetic energy, pseudopotential and electron-electron potential. Next, we shift the locations of Fe nuclei to study the variation of potential energy of electrons in the crystal. We have observed atoms tread of energy in the electron gas of crystal distribution. We then fitted the potential energy data by nonlinear regression analysis to obtain approximate potential energy function. The comparison between the obtained data and that of Tight-Binding potential energy was made. Finally, the superposition of pairwise potential energy was made and how it affects the total energy in the multi-body system was investigated. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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