Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary:From perspectives of stress and energy |
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引用本文: | 胡雪兰,赵若汐,邓江革,胡艳敏,宋庆功.Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary:From perspectives of stress and energy[J].中国物理 B,2018(3). |
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作者姓名: | 胡雪兰 赵若汐 邓江革 胡艳敏 宋庆功 |
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摘 要: | In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary(GB). According to "energy", the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB(164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB.The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds.
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