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TiAl中空位團的穩(wěn)定構形及其對附近空位遷移行為的影響
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TG146.23

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Key Project Supported by NAtional Nature SDc ience Foundation of China(59895150)


The Stable Configurations of Vacancy Clusters and Their Effect on Neighboring Vacancy Migration Behavior in TiA1
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    摘要:

    用分子動力學方法，采用Finnis-Sinclair類型的多體勢，對TiAl中小尺寸空位團（N0=2,3,4）的各種可能構形進行了模擬計算，計算了空位團的形成能、結(jié)合能，分析討論了容位團最穩(wěn)定的構形，在此基礎上，研究了空位團對單空位遷移的影響。計算結(jié)果表明：在TiAl合金中，組成空位團的每個空位都盡可能地與其它空位保持最近鄰關系，空位團附近有反位原子。當空位團較大時，空位團周圍的原子會向空位中心埸陷，類似于空位團中包含有間隙原子。已有的空位團可作為空位的凝聚中心具有捕獲或吸收附近空位的能力。

    Abstract:

    The Molecular Dynamics Method with the Finnis Sinclair many body potential is used to calculate the formation energies and combination energies of some small vacancy clusters with different configurations in TiAl. The most stable configuration of a vacancy cluster and its effect on vacancy migration nearby the cluster are simulated and discussed. The results show that, in the most stable configuration, each vacancy makes its best endeavor to form nearest neighbor relationship with the other vacancies, and there are anti site defect nearby the cluster. The atoms nearby the vacancy cluster would move towards the cluster center for bigger cluster, and it seems that there exist interstitials in the vacancy cluster. The existing vacancy cluster as the aggregation center of vacancy has the ability of trapping or absorbing the near vacancy.

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王天民 王文軍 等. TiAl中空位團的穩(wěn)定構形及其對附近空位遷移行為的影響[J].稀有金屬材料與工程,2001,(5):326~330.[Wang Tianmin, Wang Wenjun, Zhang Hongtao, Wang Baoyi . The Stable Configurations of Vacancy Clusters and Their Effect on Neighboring Vacancy Migration Behavior in TiA1[J]. Rare Metal Materials and Engineering,2001,(5):326~330.]
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  • 最后修改日期:2001-02-21
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