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

中国物理B ›› 2018, Vol. 27 ›› Issue (3): 37105-037105.doi: 10.1088/1674-1056/27/3/037105

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

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)

1 Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;
2 College of Science, Civil Aviation University of China, Tianjin 300300, China

收稿日期:2017-10-29 修回日期:2017-12-20 出版日期:2018-03-05 发布日期:2018-03-05
通讯作者: Xue-Lan Hu E-mail:huxlemma@163.com
基金资助:
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).

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

Xue-Lan Hu(胡雪兰)¹, Ruo-Xi Zhao(赵若汐)¹, Jiang-Ge Deng(邓江革)¹, Yan-Min Hu(胡艳敏)¹, Qing-Gong Song(宋庆功)²

1 Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;
2 College of Science, Civil Aviation University of China, Tianjin 300300, China

Received:2017-10-29 Revised:2017-12-20 Online:2018-03-05 Published:2018-03-05
Contact: Xue-Lan Hu E-mail:huxlemma@163.com
Supported by:
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).

摘要/Abstract

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.

关键词: NiAlΣ5 grain boundary, P impurity, first principles, mechanical properties

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.

Key words: NiAlΣ5 grain boundary, P impurity, first principles, mechanical properties

中图分类号: (Intermetallic compounds)

71.20.Lp

31.15.ae (Electronic structure and bonding characteristics) 61.72.S- (Impurities in crystals) 62.20.-x (Mechanical properties of solids)

胡雪兰, 赵若汐, 邓江革, 胡艳敏, 宋庆功. Effect of P impurity on mechanical properties of NiAlΣ5 grain boundary: From perspectives of stress and energy[J]. 中国物理B, 2018, 27(3): 37105-037105.

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[J]. Chin. Phys. B, 2018, 27(3): 37105-037105.

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

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

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