| Ti75Al25合金微观结构演变的分子动力学模拟 |
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| 引用本文： | 夏继宏,程正富,曹银菊,肖绪洋.Ti75Al25合金微观结构演变的分子动力学模拟[J].原子与分子物理学报,2012,29(4):739-746. |
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| 作者姓名： | 夏继宏 程正富 曹银菊 肖绪洋 |
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| 作者单位： | 重庆文理学院电子电气学院,永川,402160 |
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| 基金项目： | 重庆文理学院引进人才专项（Z2011RCYJ05） |
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| 摘 要： | 本文利用分子动力学模拟方法,研究了液态Ti75Al25合金在不同冷却条件下形成晶体及非晶的过程(Q1:1.0×1013K Ks-1,Q2:1.0×1011Ks-1).利用平均原子体积、双体分布函数、键角分布函数、键对分析和Voronoi多面体方法研究了微观局域结构随温度的变化关系.研究发现:在Q1冷却过程中,液态Ti75A125合金在1000 K发生玻璃化转变,形成非晶结构;而在Q2冷却过程中,液态Ti75Al25合金发生结晶,并最终形成hcp晶体结构.
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| 关 键 词： | 分子动力学模拟 Ti75Al25 结构演变 |
| 收稿时间： | 2/9/2012 12:00:00 AM |
Molecular dynamics simulation of microstructure evolution in Ti75Al25 alloys |
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| XIA Ji-Hong
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CHENG Zheng-Fu
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CAO Yin-Ju
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XIAO Xu-Yang.Molecular dynamics simulation of microstructure evolution in Ti75Al25 alloys[J].Journal of Atomic and Molecular Physics,2012,29(4):739-746. |
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| Authors: | XIA Ji-Hong CHENG Zheng-Fu CAO Yin-Ju XIAO Xu-Yang |
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| Institution: | Department of Physics, Chongqing University of Arts and Sciences, Yongchuan 402160 |
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| Abstract: | The structural transitions of Ti75Al25 during two different quenching processes (Q1: 1.0×1013 Ks-1, Q2: 1.0×1011 Ks-1) were studied by using molecular dynamics simulations. This work gives the structural properties, including the average atomic volume, pair-correlation function, bond-angle distribution function, Honeycutt-Andersen (HA) and Voronoi indices, and temperature dependence. Our results indicated that the liquid was frozen into glass state at the temperature about 1000 K under the quenching condition Q1. While the liquid Ti75Al25 transformed to hcp phase at the temperature under the quenching condition Q2. |
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| Keywords: | molecular dynamics simulations Ti75Al25 structural transition |
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