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李春霞,党随虎,王丽萍,张彩丽,韩培德.H, O,P,S和N对金属Ni塑性形变机制影响的第一性原理研究[J].稀有金属材料与工程(英文),2018,47(1):99~102.[Li Chun-Xia a?,Dang Sui-Hu a,Wang Li-Ping b,Zhang Cai-li b and Han Pei-De b.Effects of H, O, P, S and N impurities on the plasticity deformation mechanism of Ni by first-principles calculations[J].Rare Metal Materials and Engineering,2018,47(1):99~102.]
Effects of H, O, P, S and N impurities on the plasticity deformation mechanism of Ni by first-principles calculations
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Received:January 24, 2016  Revised:April 27, 2016
DOI:
Key words: density  functional theory, stacking  fault, nickel, impurities, deformation mechanism
Foundation item:国家自然科学基金项目(面上项目,重点项目,重大项目)
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Li Chun-Xia a?,Dang Sui-Hu a,Wang Li-Ping b,Zhang Cai-li b and Han Pei-De b  
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Abstract:
      The relationships between H, O, P, S, and N impurities and the type of plasticity mechanism displayed in Ni were studied using density functional theory. We found that different impurities have different segregation tendencies with regards to Ni. S, P, O, and H are most likely to occupy sites on the Ni surface, especially when S and P are the impurities. S, P, H and O have little effect on the deformation mechanism of Ni when located in the grains of the Ni metal. Conversely, N prefers to occupy these grains, readily promoting the dissociation of dislocation into segments, and making cleavage fracture less likely to occur, which enhances dislocation nucleation. S, P and N caused a decrease in the plasticity of Ni, but H and O increased the probability of twinning for Ni. However, these impurities do not switch the deformation mechanism of Ni from dislocation-mediated slipping to twinning.