Order-disorder Transition Behaviors of Non-stoichiometrical Ni3Al
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摘要: 利用建立在EAM(Embedded Atom Method)勢基礎上的等效原子模型,計算了模擬非當量成分的Ni3Al基合金結構穩定性與長程有序(LRO)度的關系,結果說明:非當量成分下,Ni3Al基合金有序無序轉變溫度隨Al含量的增加而上升;其有序無序轉變為形核長大的非均勻轉變過程,理論上不存在穩定的均勻部分有序結構;其介穩的部分狀態組織為完全有序區和完全無序區的混合組織.該結果能解釋實驗中所觀察到的Ni3Al基合金有序無序轉變。Abstract: The effective atom model based on EAM potential was applied to study the relationship between the structural stability and the long range order parameter of non-stoichiometrical Ni3Al based alloys. The calculated results indicate that the order-disorder transition temperature (Tt) increases with Al composition increasing. The order-disorder transition process is a nucleation-propagation process. The microstructure of partially order state is a mixed microstructure with full disorder and full order domains. The calculated results are consistent with the experimental results.
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Key words:
- order-disorder transition /
- Ni-Al alloy /
- computer simulation /
- intermetallic compound
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