傳統介金屬化合物具有高強度，但延展性差而易脆性斷裂，製程加工與應用困難，近年來結合高熵合金多元素混合概念，形成高熵介金屬化合物，不僅能保有高強度，延展性也大幅提升，然而目前仍缺乏理論基礎來充分描述其變形機制，缺陷結構與發展等研究更為不足，因此本研究探討鎳鈦基低熵NiTi (2C)、中熵NiCoTiZr (4C) 與高熵NiCoFeTiZrHf (6C) 介金屬化合物變形行為，並進一步分析缺陷成核與發展及其回復行為。首先，利用分子動力學模擬壓縮測試分析低熵至高熵介金屬化合物於不同溫度之基本機械性質與變形行為，並與奈米壓痕測試結果交互映證。接著，透過模擬原子移動軌跡分析多元素組成對於麻田散相轉變、缺陷成核與發展等一系列結構變化之影響，同時計算滑移能障與缺陷原子位移以定量比較各合金變形機制差異。最後，設計模擬回復測試探討高熵介金屬化合物缺陷回復過程，獲得目標參數於回復過程變化，且依此計算缺陷回復活化能，同時以臨場TEM加熱觀測之缺陷結構變化加以佐證，建立高熵介金屬化合物缺陷回復行為之理論基礎。

Intermetallic compounds exhibit high strength but poor ductility, leading to brittle fracture, which complicates processing and application. Recently, the concept of high-entropy alloys has been applied to form high-entropy intermetallic compounds. These compounds not only retain high strength but also significantly improve ductility. However, there is still a lack of theoretical basis to fully describe their deformation mechanisms, and the defect structures and evolution are not well understood. Therefore, this study investigates the deformation behavior of NiTi-based low-entropy NiTi (2C), medium-entropy NiCoTiZr (4C), and high-entropy NiCoFeTiZrHf (6C) intermetallic compounds, and further analyzes defect nucleation and evolution, as well as their recovery behavior. First, the basic mechanical properties and deformation behaviors of low- to high-entropy intermetallic compounds at different temperatures are analyzed by using molecular dynamics simulations, and cross-verified with nanoindentation results. Then, the effects of multi-element composition on martensitic transformation, defect nucleation, and structural changes are investigated by atomic trajectories. The slip energy barriers and atomic displacements of defects are calculated to compare the deformation mechanisms of each alloy. Finally, recovery tests are designed to explore the defect recovery processes in high-entropy intermetallic compounds, obtaining changes in target parameters during the recovery process and calculating the activation energy. These findings are further corroborated by in-situ TEM heating observations of defect structure changes, establishing a theoretical basis for defect recovery behavior in high-entropy intermetallic compounds.

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