Effect of P impurity on mechanical properties of NiAlΣ5 grain boundary: From perspectives of stress and energy

doi:10.1088/1674-1056/27/3/037105

Abstract 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.

Keywords: NiAlΣ5 grain boundary P impurity first principles mechanical properties

Received: 29 October 2017
Revised: 20 December 2017
Accepted manuscript online:

PACS:	71.20.Lp	(Intermetallic compounds)
	31.15.ae	(Electronic structure and bonding characteristics)
	61.72.S-	(Impurities in crystals)
	62.20.-x	(Mechanical properties of solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11404396 and 51201181) and the Subject Construction Fund of Civil Aviation University of China (Grant No. 000032041102).

Corresponding Authors: Xue-Lan Hu
E-mail: huxlemma@163.com

Cite this article:

Xue-Lan Hu(胡雪兰), Ruo-Xi Zhao(赵若汐), Jiang-Ge Deng(邓江革), Yan-Min Hu(胡艳敏), Qing-Gong Song(宋庆功) Effect of P impurity on mechanical properties of NiAlΣ5 grain boundary: From perspectives of stress and energy 2018 Chin. Phys. B 27 037105

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Effect of P impurity on mechanical properties of NiAlΣ5 grain boundary: From perspectives of stress and energy

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