|
|
|
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 |
|
|
|
|
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.
|
Received: 21 August 2016
Revised: 27 October 2016
Accepted manuscript online:
|
|
PACS:
|
31.15.ae
|
(Electronic structure and bonding characteristics)
|
| |
71.20.Lp
|
(Intermetallic compounds)
|
| |
61.72.S-
|
(Impurities in crystals)
|
| |
74.62.Dh
|
(Effects of crystal defects, doping and substitution)
|
|
| Fund: 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). |
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), Yang Luo(罗阳), Qing-Gong Song(宋庆功) Effect of P impurity on NiAlΣ5 grain boundary from first-principles study 2017 Chin. Phys. B 26 023101
|
| [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
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
