| 分子动力学模拟非晶态SrTiO3 |
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| 引用本文： | 付永,张勤勇.分子动力学模拟非晶态SrTiO3[J].西南科技大学学报,2007,22(1):1-5. |
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| 作者姓名： | 付永 张勤勇 |
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| 作者单位： | 西华大学材料科学与工程学院,四川成都,610039 |
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| 基金项目： | 国家“973”项目（编号：0321097）. |
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| 摘 要： | 采用分子动力学方法,用Moldy软件及PIM(Partial Ionic Model)势函数作为原子间相互作用势,模拟了Sr- TiO3(STO)的熔化过程,将熔化的STO快速冷却到室温以获得非晶态。通过熔化过程中体系内能和体积的突变,确定熔点为2430 K,仅比实验值(2380 K)高50 K,很好的反映了STO的熔化过程;分析了晶态、液态和非晶态时的对关联函数和原子配位数;通过计算速率自相关函数估算了STO的扩散系数,说明STO的熔化发生在2430 K。
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| 关 键 词： | SrTiO3 非晶态 扩散系数 分子动力学模拟 |
| 文章编号： | 1671-8755(2006)04-0001-05 |
| 修稿时间： | 2006-11-22 |
Molecular Dynamics Simulation of SrTiO3 |
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| FU Yong,ZHANG Qin-yong.Molecular Dynamics Simulation of SrTiO3[J].Journal of Southwest University of Science and Technology,2007,22(1):1-5. |
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| Authors: | FU Yong ZHANG Qin-yong |
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| Institution: | School of Materials Science and Engineering, Xihua University, Chengdu 610039, Sichuan, China |
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| Abstract: | The melting and quenching process of SrTiO3 were simulated by molecular dynamics method, with the interaction model of PIM (Partial Ionic Model ). From the sudden increasing of the internal energy and volume, the melting point of SrTiO3 was estimated at 2430K, only 50K higher than that of experiment value(2380K) , which indicates that the method adopted by this method correctly represented the melting process of SrTiO3. The correlation function and coordination numbers of the crystalline, liquids, and amorphous states were analyzed. The diffusion coefficients at various temperatures calculated from the auto correlation function of velocity verified that the melting occurred at 2430K. |
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| Keywords: | SrTiO3 amorphous diffusion characteristics molecular dynamics simulation |
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