| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd-based superalloys |
| Pei Yan(闫佩)1, Xiao-Yu Chong(种晓宇)2, Ye-Hua Jiang(蒋业华)1, Jing Feng(冯晶)1 |
1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;
2. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802, USA |
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Abstract The thermodynamic stabilities, electronic structures, and mechanical properties of the Pd-based superalloys are studied by first principles calculations. In this work, we discuss the effect of Pd-based superalloys made from Al, Si, Sc, Ti, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Tc, Hf, Ta, W, Re, Os, Ir and Pt, and we also calculate a face centered cubic (fcc) structure 2×2×2 superalloy including 31 Pd atoms and one alloying element TM (Pd31TM). The mixing energies of these Pd-Based superalloys are negative, indicating that all Pd-based superalloys are thermodynamically stable. The Pd31Mn has the lowest mixing energy with a value of-0.97 eV/atom. The electronic structures of the Pd-based superalloys are also studied, the densities of states, elastic constants and moduli of the mechanical properties of the Pd-based superalloys are determined by the stress-strain method and Voigt-Reuss-Hill approximation. It is found that Pd31TM is mechanically stable, and Pd31Tc has the largest C11, with a value 279.7 GPa. The Pd31Cr has the highest bulk modulus with a value of 299.8 GPa. The Pd31Fe has the largest shear modulus and Young's modulus with the values of 73.8 GPa and 195.2 GPa, respectively. By using the anisotropic index, the anisotropic mechanical properties of the Pd31TM are discussed, and three-dimensional (3D) surface contours and the planar projections on (001) and (110) planes are also investigated by the Young modulus.
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Received: 28 July 2017
Revised: 30 August 2017
Accepted manuscript online:
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PACS:
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62.20.de
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(Elastic moduli)
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81.05.Xj
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(Metamaterials for chiral, bianisotropic and other complex media)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.23.-k
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(Electronic structure of disordered solids)
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| Fund: Project supported by the Young-Talent Support Programs of Kunming University of Science and Technology, China (Grant No. 11504146) and the National Natural Science Foundation of China (Grant No. 51762028). |
Corresponding Authors:
Jing Feng
E-mail: jingfeng@kmust.edu.cn
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Cite this article:
Pei Yan(闫佩), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶) Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd-based superalloys 2017 Chin. Phys. B 26 126202
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| [1] |
Alam M Z, Kamat S, V Jayaram V. and Das D K 2014 Acta Mater. 67 278
|
| [2] |
Alam M Z, Srivathsa B, Kamat S V, Jayaram V and Das D K 2011 Mater. Des. 32 1242.
|
| [3] |
Biesiekierski A, Ping D H, Mitarai Y Y and Wen C 2014 Mater Des. 59 303
|
| [4] |
Alam M Z, Kamat S V, Jayaram V, and Das D K 2013 Acta Mater. 61 1093
|
| [5] |
Grushko B, Kapush D, Su J and Wan W 2013 J. Alloys Compd. 580 618
|
| [6] |
Xing W W, Chen X Q, Li D Z, et al. 2012 Intermetallics 28 16
|
| [7] |
Pan Y and Lin Y 2016 J. Alloys Compd. 684 171
|
| [8] |
Rheaume J M, Mtiller B and Schulze M 1998 J. Power Sources 76 60
|
| [9] |
Pan Y 2017 Mater. Res. Bull. 93 56
|
| [10] |
Wang T F, Chen P, Deng Y H and Tang B Y 2011 Trans. Nonferrous Met. Soc. China 21 388
|
| [11] |
Yan P, Chong X Y, Jiang Y H and Feng J 2017 J. Alloys Compd. 710 589
|
| [12] |
Ning Y T, Wen F, Zhao Z H and Deng D G 1994 Precious Metals 15 32(in Chinese)
|
| [13] |
Zhou S P 1999 Rare Metals 4 20(in Chinese)
|
| [14] |
Segall M D, Lindan P J D, Probert M J, Probert C J, Hasnip P J, Clark J. and Payne M C 2002 J. Phys:Condens Matter. 14 2717
|
| [15] |
Hu M Y, Yu J, Zhou X L, Hong Z J and Ye W 2016 Rare Metal 4 1
|
| [16] |
Perdew J P, Ruzsinszky A, Csonka G I, et al. 2008 Phys. Rev. Lett. 100 136406
|
| [17] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
| [18] |
Chung D H and Buessem W R 1967 J. Appl. Phys. 38 2535
|
| [19] |
Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104
|
| [20] |
Hill R, Proc 1952 . Phys. Soc. A. 65 349
|
| [21] |
Rayne J A 1960 Phys. Rev. 118 1545
|
| [22] |
Chong X Y, Jiang Y H and Feng J 2017 J. Micromech. Mol. Phys. 2 1750002
|
| [23] |
Liu Y H, Chong X Y, Jiang Y H and Feng J 2017 Chin. Phys. B 26 037102
|
| [24] |
Ranganathan S I and Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504
|
| [25] |
Liu Y H, Chong X Y, Jiang Y H, Zhou R and Feng J. 2017 Phys. B 506 1
|
| [26] |
Chong X Y,Jiang Y H, Zhou R, Zhu H and Feng J 2015 Comput. Mater. Sci. 108 205
|
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