| 非晶团簇Au19的熔化特征研究 |
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| 引用本文： | 任世伟,刘振永,王爱坤,白占果,成立芬,孙敬伟.非晶团簇Au19的熔化特征研究[J].石家庄学院学报,2006,8(6):14-19. |
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| 作者姓名： | 任世伟 刘振永 王爱坤 白占果 成立芬 孙敬伟 |
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| 作者单位： | 1. 河北科技大学,理学院,石家庄,050018
2. 石家庄学院,物理系,石家庄,050035 |
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| 基金项目： | 河北省自然科学基金;河北省教育厅博士科研项目 |
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| 摘 要： | 介绍了分子动力学的基本原理和计算过程,模拟了Au19团簇从类固相到类液相的相变过程.将所得的数据绘制成图线,并进行了分析与讨论,结果发现Au19这种不规则的非晶团簇的熔化过程是分步完成的:首先是外层某些不稳定原子开始熔化,其次是其他外层原子也随能量的升高熔化,最后是随能量的不断升高,中心原子也完成了熔化过程,整个体系完成从类固相到类液相的相变过程.由此可以看出,Au19的熔化过程是分步完成的,有别于晶体团簇和其他结构规则的非晶团簇,是一个比较特殊的过程.
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| 关 键 词： | 团簇物理 分子动力学 计算机模拟 相变 |
| 文章编号： | 1673-1972（2006）06-0014-06 |
| 收稿时间： | 2006-09-14 |
| 修稿时间： | 2006年9月14日 |
A Research on Melting Character of Amorphous |
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| REN Shi-wei,LIU Zhen-yong,WANG Ai-kun,BAI Zhan-guo,XIAN Li-fen,SUN Jing-wei.A Research on Melting Character of Amorphous[J].Journal of Shijiazhuang University,2006,8(6):14-19. |
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| Authors: | REN Shi-wei LIU Zhen-yong WANG Ai-kun BAI Zhan-guo XIAN Li-fen SUN Jing-wei |
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| Abstract: | In this paper,elementary principles and calculating process of molecular dynamics are introduced.Phase change from solid-like phase to liquid-like phase of cluster of Au19 is analyzed.The curves are made according to the data from experiments.After analyzing and discussion,we find out that the melting process of this irregular amorphous cluster is completed through several steps.At first,some unstable atoms in external shell begin to melt.Secondly,other atoms in external shell are melted with the arising of energy.At last,with the deeply arising of energy,the central atom completes the melting process as well.Then the whole system finishes phase change from solid-like phase to liquid-like phase.Therefore we can find that the fusion process of Au19 is accomplished through several steps separated from crystal cluster and other amorphous cluster.It is a very particular process. |
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| Keywords: | cluster physics molecular dynamics analogue on computer phase change |
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