| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
Stable structures and properties of Ru2Al5 |
| Jing Luo(罗晶)1, Meiguang Zhang(张美光)2†, Xiaofei Jia(贾晓菲)1, and Qun Wei(魏群)1‡ |
1 School of Physics, Xidian University, Xi'an 710071, China;
2 College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China |
|
|
|
|
Abstract Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru$_{2}$Al$_{5}$ phase remains elusive and debatable. To resolve this controversy, we extensively explored the crystal structures of Ru$_{2}$Al$_{5}$ using first-principles calculations combined with crystal structure prediction technique. Among the calculated x-ray diffraction patterns and lattice parameters of five candidate Ru$_{2}$Al$_{5}$ structures, those of the orthorhombic $Pmmn$ structure best aligned with recent experimental results. The structural stabilities of the five Ru$_{2}$Al$_{5}$ structures were confirmed through formation energy, elastic constants, and phonon spectrum calculations. We also comprehensively analyzed the mechanical and electronic properties of the five candidates. This work can guide the exploration of novel ordered intermetallic compounds in Ru-Al alloys.
|
Received: 16 September 2024
Revised: 27 October 2024
Accepted manuscript online: 15 November 2024
|
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11965005 and 11964026), the Natural Science Basic Research Plan in Shaanxi Province, China (Grant Nos. 2023-JC-YB-021 and 2022JM-035), the Fundamental Research Funds for the Central Universities, and the 111 Project (Grant No. B17035). |
Corresponding Authors:
Meiguang Zhang, Qun Wei
E-mail: zhmgbj@126.com;qunwei@xidian.edu.cn
|
| About author: 2025-016301-241347.pdf |
Cite this article:
Jing Luo(罗晶), Meiguang Zhang(张美光), Xiaofei Jia(贾晓菲), and Qun Wei(魏群) Stable structures and properties of Ru2Al5 2025 Chin. Phys. B 34 016301
|
[1] Guitar M A, Ramos-Moore E and Mucklich F 2014 J. Alloys Compd. 594 165
[2] Zhang Z, Bai B, Peng H, Gong S and Guo H 2015 Mater. Design 88 667
[3] Guitar M A and Mucklich F 2013 Oxid. Met. 80 423
[4] Bidabad A R S, Enayati M H, Dastanpoor E, Varin R A and Biglari M 2013 J. Alloys Compd. 581 91
[5] Lu D C and Pollock T M 1999 Acta Mater. 47 1035
[6] Obrowski W 1960 Naturwissenschaften 47 14
[7] Obrowski W 1963 Metall (Berlin)17 108
[8] Anlage S M, Nash P, Ramachandran R and Schwarz R B 1988 J. LessCommon Met. 136 237
[9] Boniface T D and Cornish L A 1996 J. Alloys Compd. 233 24
[10] Boniface T D and Cornish L A 1996 J. Alloys Compd. 234 275
[11] Prins S N, Cornish L A, Stumpf W E and Sundman B 2003 Calphad 27 79
[12] Mi S, Balanetskyy S and Grushko B 2003 Intermetallics 11 643
[13] Bai F, Chai Z, Qi K, Li T and Lu L 2009 J. Alloys Compd. 486 801
[14] Wen B, Zhao J, Bai F and Li T 2008 Intermetallics 16 333
[15] Pan Y, Zhu J and Luo J 2017 Mater. Design 118 146
[16] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[17] Tong Q, Lv J, Gao P and Wang Y 2019 Chin. Phys. B 28 106105
[18] Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
[19] Duan Q, Shen J, Zhong X, Lu H and Lu C 2022 Phys. Rev. B 105 214503
[20] Xie X, Wei Q, Jia X, Zhang M, Wu Z and Zhu X 2024 Comput. Theor. Chem. 1234 114537
[21] Yan H, Chen L, Feng L, Chen Y, Zhang M and Wei Q 2024 Vacuum. 225 113256
[22] Lu C, Cui C, Zuo J, Zhong H, He S, Dai W and Zhong X 2023 Phys. Rev. B 108 205427
[23] Duan Q, Zhan L, Shen J, Zhong X and Lu C 2024 Phys. Rev. B 109 054505
[24] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[25] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[26] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[28] Cui Z, Sun Y, Li J and Qu J 2007 Phys. Rev. B 75 214101
[29] Hill R 1952 Proc. Phys. Soc. A 65 349
[30] Togo A and Tanaka I 2015 Scripta Mater. 108 1
[31] Chong X, Jiang Y, Zhou R and Feng J 2014 Comput. Mater. Sci. 87 19
[32] Wu Z, Zhao E, Xiang H, Hao X, Liu X and Meng J 2007 Phys. Rev. B 76 054115
[33] Mouhat F and Coudert F 2014 Phys. Rev. B 90 224104
[34] Gao J, Liu Q and Tang B 2023 J. Appl. Phys. 133 135901
[35] Pugh S F 1954 Philos. Mag. 45 823
[36] Sun R and Johnson D D 2013 Phys. Rev. B 87 104107
[37] Chen X, Niu H, Li D and Li Y 2011 Intermetallics 19 1275
[38] Wang X, Hu X, Huang C and Zhou W 2022 Aerospace 9 195
[39] Xu J and Freeman A J 1990 Phys. Rev. B 41 12553
[40] Zhang M, Wang H, Wang H, Zhang X, Iitaka T and Ma Y 2010 Inorg. Chem. 49 6859
[41] Ravindran P and Asokamani R 1997 Bull. Mater. Sci. 20 613 |
| 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
|
|
|
