Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

doi:10.1088/1674-1056/26/2/023101

中国物理B ›› 2017, Vol. 26 ›› Issue (2): 23101-023101.doi: 10.1088/1674-1056/26/2/023101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

Xue-Lan Hu(胡雪兰), Ruo-Xi Zhao(赵若汐), Yang Luo(罗阳), 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:2016-08-21 修回日期:2016-10-27 出版日期:2017-02-05 发布日期:2017-02-05
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 No. 51201181) and the Scientific Research Fund of Civil Aviation University of China (Grant No. 08QD14X).

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

Xue-Lan Hu(胡雪兰)¹, Ruo-Xi Zhao(赵若汐)¹, Yang Luo(罗阳)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:2016-08-21 Revised:2016-10-27 Online:2017-02-05 Published:2017-02-05
Contact: Xue-Lan Hu E-mail:huxlemma@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51201181) and the Scientific Research Fund of Civil Aviation University of China (Grant No. 08QD14X).

摘要/Abstract

摘要： First-principles calculations based on the density functional theory (DFT) and ultra-soft pseudopotential are employed to study the atomic configuration and charge density of impurity P in NiAl Σ5 grain boundary (GB). The negative segregation energy of a P atom proves that a P atom can easily segregate in the NiAl GB. The atomic configuration and formation energy of the P atom in the NiAl GB demonstrate that the P atom tends to occupy an interstitial site or substitute a Al atom depending on the Ni/Al atoms ratio. The P atom is preferable to staying in the Ni-rich environment in the NiAl GB forming P-Ni bonds. Both of the charge density and the deformation charge imply that a P atom is more likely to bond with Ni atoms rather than with Al atoms. The density of states further exhibits the interactions between P atom and Ni atom, and the orbital electrons of P, Ni and Al atoms all contribute to P-Ni bonds in the NiAl GB. It is worth noting that the P-Ni covalent bonds might embrittle the NiAl GB and weakens the plasticity of the NiAl intermetallics.

关键词: NiAl Σ5 grain boundary, impurity effect, first principles

Abstract: First-principles calculations based on the density functional theory (DFT) and ultra-soft pseudopotential are employed to study the atomic configuration and charge density of impurity P in NiAl Σ5 grain boundary (GB). The negative segregation energy of a P atom proves that a P atom can easily segregate in the NiAl GB. The atomic configuration and formation energy of the P atom in the NiAl GB demonstrate that the P atom tends to occupy an interstitial site or substitute a Al atom depending on the Ni/Al atoms ratio. The P atom is preferable to staying in the Ni-rich environment in the NiAl GB forming P-Ni bonds. Both of the charge density and the deformation charge imply that a P atom is more likely to bond with Ni atoms rather than with Al atoms. The density of states further exhibits the interactions between P atom and Ni atom, and the orbital electrons of P, Ni and Al atoms all contribute to P-Ni bonds in the NiAl GB. It is worth noting that the P-Ni covalent bonds might embrittle the NiAl GB and weakens the plasticity of the NiAl intermetallics.

Key words: NiAl Σ5 grain boundary, impurity effect, first principles

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

71.20.Lp (Intermetallic compounds) 61.72.S- (Impurities in crystals) 74.62.Dh (Effects of crystal defects, doping and substitution)

胡雪兰, 赵若汐, 罗阳, 宋庆功. Effect of P impurity on NiAlΣ5 grain boundary from first-principles study[J]. 中国物理B, 2017, 26(2): 23101-023101.

Xue-Lan Hu(胡雪兰), Ruo-Xi Zhao(赵若汐), Yang Luo(罗阳), Qing-Gong Song(宋庆功). Effect of P impurity on NiAlΣ5 grain boundary from first-principles study[J]. Chin. Phys. B, 2017, 26(2): 23101-023101.

参考文献 36

[1]	Stoloff N S 2009 Microstructure and Properties of Materials, Vol. 1 (Singapore: World Scientific) pp. 51-106
[2]	Miracle D B 1993 Acta Metall. Mater. 41 649
[3]	Miracle D B and Darolia R 1995 Intermetallic Compounds: Principles and Practice, Vol. 2 (Chichester: Wiley) pp. 53-72
[4]	Liu C T and George E P 1997 Int. Symp. on Nickel and Iron Aluminides: Processing, Properties, and Applications (Materials Park, OH: ASM International) pp. 21-31
[5]	Lazar P and Podloucky R 2006 Phys. Rev. B 73 104114.
[6]	Frommeyer G and Derder C 1997 J. Phys. III 7 2393
[7]	Wang X Z, Lin L B, He J and Chen J 2011 Acta Phys. Sin. 60 077104 (in Chinese)
[8]	Li C X, Dang S H and Han P D 2014 J. Atomic Mol. Phys. 31 470 (in Chinese)
[9]	Meng F S, Li J H and Zhao X 2014 Acta Phys. Sin. 63 237102 (in Chinese)
[10]	Tahir A M, Janisch R and Hartmaier A 2014 Mater. Sci. Eng. A 612 462
[11]	Liu L H, Zhang Y, Hu X L and Lv G H 2009 J. Phys.: Condens. Matter 21 015002
[12]	Liu C T, White C L and Horton J A 1985 Acta Metall. 33 213
[13]	Jayaram R and Miller M K 1993 Appl. Surf. Sci. 67 311
[14]	Miller M K, Anderson I M and Russell K F 1996 Appl. Surf. Sci. 94/95 288
[15]	Jayaram R and Miller M K 1995 Scripta Metallurgicaet Materialia 33 19
[16]	Kim T, Hong K T and Lee K S 2003 Intermetallics 11 33
[17]	Burbery N J, Das R and Ferguson W G 2015 Mater. Lett. 158 413
[18]	Sun W R, Guo S R and Lu D Z 1997 Metal. Mater. Trans. 28A 649
[19]	Zhou J and Guo J T 2004 Acta Metall. Sin. 40 67 (in Chinese)
[20]	Zhang G Y, Guo J T and Zhang H 2007 Meter. Eng. 4 7 (in Chinese)
[21]	Sun W R, Guo S R and Guo J T 1995 Acta Metall. Sin. 31 346 (in Chinese)
[22]	Cao W D and Kennedy R L 1996 TMS Warrendale PA 463 589
[23]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[24]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[25]	Perdew J P and Wang Y 1992 Phys. Rev. B 46 12947
[26]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[27]	Kohyama M, Kose S and Yamamoto R J 1991 J. Phys.: Condens Matter 3 7555
[28]	Benedek R, Walle V, Gerstl SSA, Asta M and Seidman D N 2005 Phys. Rev. B 71 094201
[29]	Hu X L, Zhang Y and Lv G H 2009 Intermetallics 17 358
[30]	Meschel S V and Kleppa O J 2001 J. Alloys Compd. 319 204
[31]	Li H T, Li M, Wu Y W, Zhou H and Wu X H 2012 Intermetallics 28 156
[32]	Zhang M Y, Yang K, Chen Z, Wang Y X and Zhang J Z 2013 Rare Metal Meter. & Eng. 42 1531 (in Chinese)
[33]	http://www.webelements.com
[34]	McLean D 1957 Grain Boundaries in Metals (London: Oxford University Press) pp. 44-83
[35]	Zhou H B, Jin S, Zhang Y and Lv G H 2011 Sci. China-Phys. Mech. Astron. 54 2164
[36]	Zhang S J, Kontsevoi O Y, Freeman A J and Olson G B 2011 Acta Mater. 59 6155

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 36

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Peiju Hu(胡佩菊), Junhao Peng(彭俊豪), Xing Xie(谢兴), Minru Wen(文敏儒),Xin Zhang(张欣), Fugen Wu(吴福根), and Huafeng Dong(董华锋). Boron at tera-Pascal pressures[J]. 中国物理B, 2022, 31(3): 36301-036301.
[2]	Yaowen Long(龙耀文), Hong Zhang(张红), and Xinlu Cheng(程新路). Stability, electronic structure, and optical properties of lead-free perovskite monolayer Cs₃B₂X₉ (B=Sb, Bi; X=Cl, Br, I) and bilayer vertical heterostructure Cs₃B₂X₉/Cs₃B₂'X₉ (B,B'=Sb, Bi; X=Cl, Br, I)[J]. 中国物理B, 2022, 31(2): 27102-027102.
[3]	Hao Peng(彭浩), Xin Jin(金鑫), Yang Song(宋洋), and Shixuan Du(杜世萱). First principles study of hafnium intercalation between graphene and Ir(111) substrate[J]. 中国物理B, 2022, 31(10): 106801-106801.
[4]	Yiming Zhang(张一鸣), Jing Liu(刘景), Chun Li(李春), Wei Jin(金蔚), Georgios Lefkidis, and Wolfgang Hübner. Strain-modulated ultrafast magneto-optic dynamics of graphene nanoflakes decorated with transition-metal atoms[J]. 中国物理B, 2021, 30(9): 97702-097702.
[5]	Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒). Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)[J]. 中国物理B, 2021, 30(8): 83103-083103.
[6]	Feng Lu(卢峰), Jintao Cui(崔锦韬), Pan Liu(刘盼), Meichen Lin(林玫辰), Yahui Cheng(程雅慧), Hui Liu(刘晖), Weichao Wang(王卫超), Kyeongjae Cho, and Wei-Hua Wang(王维华). High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states[J]. 中国物理B, 2021, 30(5): 57304-057304.
[7]	伍义远, 朱雪良, 杨恒玉, 王志光, 李玉红, 王保田. First principles calculations on the thermoelectric properties of bulk Au₂S with ultra-low lattice thermal conductivity[J]. 中国物理B, 2020, 29(8): 87202-087202.
[8]	熊伦, 李强, 杨成福, 谢清爽, 张俊然. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. 中国物理B, 2020, 29(8): 86401-086401.
[9]	王杨, 张忻, 刘燕琴, 张久兴, 岳明. Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg₃Sb₂[J]. 中国物理B, 2020, 29(6): 67201-067201.
[10]	孙源, 徐斌, 易林. HfN₂ monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility[J]. 中国物理B, 2020, 29(2): 23102-023102.
[11]	由园, 闫牧夫, 闫纪红, 孙刚, 王超. First principles study of interactions of oxygen-carbon-vacancy in bcc Fe[J]. 中国物理B, 2019, 28(10): 106102-106102.
[12]	李强, 王振玲, 于玉城, 马兰, 杨绍利, 王海波, 张锐. First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC[J]. 中国物理B, 2019, 28(1): 13101-013101.
[13]	孙敏, 王崇愚, 刘吉平. Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations[J]. 中国物理B, 2018, 27(7): 77103-077103.
[14]	刘雷, 易丽, 刘红, 李营, 庄春强, 杨龙星, 刘桂平. The structure and elasticity of phase B silicates under high pressure by first principles simulation[J]. 中国物理B, 2018, 27(4): 47402-047402.
[15]	郭平, 邱奕龙, 李龙龙, 罗强, 赵建飞, 潘意坤. Density functional theory study of structural stability for gas hydrate[J]. 中国物理B, 2018, 27(4): 43103-043103.