| TiAl合金晶体缺陷的计算机模拟研究 |
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| 引用本文： | 王文军,王天民,张洪涛. TiAl合金晶体缺陷的计算机模拟研究[J]. 兰州大学学报(自然科学版), 2001, 37(5): 30-35 |
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| 作者姓名： | 王文军 王天民 张洪涛 |
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| 作者单位： | 兰州大学物理科学与技术学院材料科学系,;北京航空航天大学理学院材料物理与化学研究中心, |
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| 基金项目： | 国家自然科学基金 (5 9895 15 0 )资助项目 |
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| 摘 要： | 采用多体势,用分子动力学方法对TiAl中空位、反位原子、间隙原子以及小尺寸空位团（N0＝2,3,4）进行计算机模拟研究,分析讨论了空位团最稳定的构形,研究了空位团对单位迁移的影响。计算结果表明,TiAl中钛空位的形成能大于铝空位的形成能;热平衡状态下存在大量的钛反位原子;间隙原子形成能较大,为空位形成能的2,3倍;在稳定存在的空位团中,每个空位都尽可能地与其他空位保持最近邻关系;已有的空位团可作为空位的凝聚中心具有捕获或吸收附近空位的能力,从而形成更大的空位团。
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| 关 键 词： | 计算机模拟 金属间化合物 TiAl 空位 空位团 迁移 |
| 文章编号： | 0455-2059(2001)05-0030-06 |
| 修稿时间： | 2001-02-27 |
Investigation of Defects in TiAl by Computer Simulation Method |
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| Wang Wenjun ,Wang Tianmin ,,Zhang Hongtao. Investigation of Defects in TiAl by Computer Simulation Method[J]. Journal of Lanzhou University(Natural Science), 2001, 37(5): 30-35 |
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| Authors: | Wang Wenjun Wang Tianmin Zhang Hongtao |
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| Affiliation: | Wang Wenjun 1,Wang Tianmin 1,2,Zhang Hongtao 2 |
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| Abstract: | The molecular dynamics method with a many body potential is used to investigate the vacancy, antisite defect, interstitial and small vacancy clusters in TiAl. The most stable configuration of a vacancy cluster and its effect on the migration of a nearby vacancy are simulated and discussed. The results show that the formation energy of Ti vacancy is bigger than that of Al vacancy in TiAl, and there are many Ti anti site defects in thermal equilibrium, and the formation energy of interstitial is much bigger, i.e. is 2 to 3 times that of vacancy. In the most stable configuration, each vacancy endeavors to form a nearest neighbor relationship with other vacancies. An existing vacancy cluster has the ability of trapping or absorbing a nearby vacancy. |
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| Keywords: | computer simulation intermetallic compound TiAl vacancy vacancy cluster migration |
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