(上海交通大學(xué) 材料科學(xué)與工程學(xué)院，上海 200240)
摘 要: 采用投影綴加波贗勢(shì)和廣義梯度近似方法計(jì)算純鎳以及含主要合金元素Cr、Co、Nb、Mo、W、Ru、Re的鎳基固溶體合金的廣義層錯(cuò)能。計(jì)算結(jié)果表明：合金元素與鎳的原子半徑差值ΔR及價(jià)電子數(shù)差值ΔV同時(shí)影響鎳基固溶體合金的層錯(cuò)能和不穩(wěn)定層錯(cuò)能，且合金元素對(duì)合金層錯(cuò)能的影響更為顯著；鎳基合金中位錯(cuò)交滑移和攀移能力主要與合金不穩(wěn)定層錯(cuò)能和層錯(cuò)能的差值有關(guān)，其中Re、W和Mo是鎳基合金最有效的固溶強(qiáng)化合金元素。
關(guān)鍵字: 鎳基固溶體；廣義層錯(cuò)能；合金化；第一性原理
generalized stacking fault energy in Ni-based alloys
（School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China）
Abstract:The generalized stacking fault energies of Ni and Ni-based alloys with alloying elements of Cr, Co, Nb, Mo, W, Ru and Re were calculated using first-principles based on the projector augmented wave method and the generalized gradient approximation. The calculated results show that the stacking fault and unstable stacking fault energies are affected by the atomic radii and valence differences (ΔR and ΔV) between alloying elements and Ni, and the alloying elements affect the stacking fault energies of Ni-based alloys more obviously. The capabilities of dislocation cross-slip and climb depend on the difference between the unstable stacking fault energy and the stacking fault energy of Ni-based alloys. Among the alloying elements, Re, W and Mo are the most effective for solid-solution strengthening in Ni-based alloys.
Key words: Ni-based solid solution; generalized stacking fault energy; alloying; first-principles
