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. 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, 2013, 30(6) |
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作者姓名: | 夏继宏 |
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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(Q1:1.0×1013 Ks-1, Q2: 1.0×1011 Ks-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Ti75Al25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: | 2012-02-09 |
Molecular dynamics simulation of microstructure evolution in Ti75Al25 alloys |
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Affiliation: | 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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