Effect of osmium substitution on structural, electronic, mechanical, and thermodynamic properties of W–Os alloys: A first-principles study
Source abstract
Abstract
In this paper, four W–Os alloys are designed, namely W0.9375Os0.0625, W0.875Os0.125, W0.8125Os0.1875, and W0.75Os0.25alloys. Based on the analysis of the formation enthalpy and phonon spectrum, the W0.8125Os0.1875and W0.75Os0.25alloys are thermodynamically unstable. Therefore, this paper only studies the mechanical and thermodynamic properties of pure W, W0.9375Os0.0625, and W0.875Os0.125alloys. The results show that W0.9375Os0.0625and W0.875Os0.125alloys still keep the cubic crystal system, and the lattice constants of pure W are reduced by doping Os. Based on the mechanical parameter analysis, the doping of Os reduces the stiffness of pure tungsten, but improves its strength. TheB/Gratios of W0.9375Os0.0625and W0.875Os0.125alloys are higher than that of pure W, which indicates that Os doping can increase the ductility of pure tungsten. The W0.875Os0.125alloy has anisotropic characteristics. However, the W0.9375Os0.0625alloy has isotropic characteristics, which also shows that Os doping can improve the anisotropy of pure tungsten.Graphical abstract
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Research context
OpenAlex topics: Advanced materials and composites · Intermetallics and Advanced Alloy Properties · Titanium Alloys Microstructure and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (60)
Show source-provided references
1. V.A. Chuyanov, ITER EDA project status. J. Nucl. Mater. 233, 4 (1996)10.1016/S0022-3115(96)00121-3 ↗
2. C. Garcia-Rosales, Erosion processes in plasma–wall interactions. J. Nucl. Mater. 211(3), 202 (1994)10.1016/0022-3115(94)90348-4 ↗
3. T. Tanabe, N. Noda, H. Nakamura, Review of high Z materials for PSI applications. J. Nucl. Mater. 196, 11 (1992)10.1016/S0022-3115(06)80007-3 ↗
4. J. Pamela, A. Bcoulet, D. Borba, J.L. Boutard, L. Horton, D. Maisonnier, Efficiency and availability driven R&D issues for DEMO. Fusion Eng. Des 84, 194 (2009)10.1016/j.fusengdes.2009.02.028 ↗
5. H. Bolt, V. Barabash, W. Krauss, J. Linke, R. Neu, S. Suzuki, N. Yoshida, A.U. Team, Materials for the plasma-facing components of fusion reactors. J. Nucl. Mater. 329(1), 66 (2004)10.1016/j.jnucmat.2004.04.005 ↗
6. M. Ekman, K. Persson, G. Grimvall, Phase diagram and lattice instability in tungsten rhenium alloys. J. Nucl. Mater. 278, 273 (2000)10.1016/S0022-3115(99)00241-X ↗
7. G.A. Dosovitskiy, S.V. Samoilenkov, Thermal expansion of Ni–W, Ni–Cr, and Ni–Cr–W alloys between room temperature and 800 °C. Int. J. Thermophys. 30(6), 1931 (2009)10.1007/s10765-009-0660-9 ↗
8. B.X. Liu, L.J. Huang, L. Geng, B. Wang, C. Liu, W.C. Zhang, Fabrication and superior ductility of laminated Ti–TiBW/Ti composites by diffusion welding. J. Alloys Compd. 602, 187 (2014)10.1016/j.jallcom.2014.02.140 ↗
9. Y.D. Kim, N.L. Oh, S.T. Oh, I.H. Moon, Thermal conductivity of W-Cu composites at various Temperatures. Mater. Lett. 51, 420 (2001)10.1016/S0167-577X(01)00330-5 ↗
10. Y. Mutoh, K. Ichikawa, K. Nagata, M. Takeuchi, Effect of rhenium addition on fracture toughness of tungsten at elevated temperatures. J. Mater. Sci. 30, 770 (1995)10.1007/BF00356341 ↗
11. M. Muzyk, D. Nguyen-Manh, K.J. Kurzydlowski, N.L. Baluc, S.L. Dudarev, Phase stability, point defects, and elastic properties of W–V and W–Ta alloys. Phys Rev. B 84(10), 104115 (2011)10.1103/PhysRevB.84.104115 ↗
12. D.Y. Jiang, W.B. Xiao, D.S. Liu, S.Q. Liu, Structural stability, electronic structures, mechanical properties and debye temperature of W–Re alloys: a first-principles study. Fusion Eng. Des. 162, 112081 (2021)10.1016/j.fusengdes.2020.112081 ↗
13. L. Xue, X.J. Wang, F. Xue, X.L. Zhou, F.F. Guo, D.Y. Jiang, Structural, mechanical, electronic properties and Debye temperature of tungsten–technetium alloy: a first-principles study. Fusion Eng. Des. 168, 112433 (2021)10.1016/j.fusengdes.2021.112433 ↗
14. X.L. Zhou, G.J. Li, F.F. Guo, L. Xue, X.H. Huang, D.Y. Jiang, First principles investigation of the structural, mechanical, electronic properties and Debye temperature of W–Co alloys. Fusion Eng. Des. 170, 112715 (2021)10.1016/j.fusengdes.2021.112715 ↗
15. M.R. Gilbert, J.C. Sublet, Neutron-induced transmutation effects in W and W-alloys in a fusion environment. Nucl. Fusion 51, 043005 (2011)10.1088/0029-5515/51/4/043005 ↗
16. D.Y. Jiang, C.Y. Ouyang, S.Q. Liu, Mechanical properties of W–Ti alloys from first-principles calculations. Fusion Eng. Des. 106, 34 (2016)10.1016/j.fusengdes.2016.03.028 ↗
17. D.Y. Jiang, Q.L. Wang, W. Hu, Z.Q. Wei, J.B. Tong, H.Q. Wan, The effect of tantalum (Ta) doping on mechanical properties of tungsten (W): a first-principles study. J. Mater. Res. 31, 3401 (2016)10.1557/jmr.2016.358 ↗
18. D.Y. Jiang, Q. Zhou, L. Xue, T. Wang, J.F. Hu, First-principles study the phase stability and mechanical properties of binary W–Mo alloys. Fusion Eng. Des. 130, 56 (2018)10.1016/j.fusengdes.2018.03.050 ↗
19. D.Y. Jiang, T. Wang, X.H. Huang, X.Z. Zou, J.F. Hu, Effect of Hf additions on phase stability and mechanical properties of binary W–Hf alloys: a first-principles study. Fusion Eng. Des. 137, 295 (2018)10.1016/j.fusengdes.2018.10.007 ↗
20. D.Y. Jiang, Q. Zhou, W.H. Liu, T. Wang, J.F. Hu, First-principles study the structures and mechanical properties of binary W–V alloys. Physica B 552, 165 (2019)10.1016/j.physb.2018.10.005 ↗
21. D.Y. Jiang, L. Xue, X.M. Huang, T. Wang, J.F. Hu, Effect of Zr additions on crystal structures and mechanical properties of binary W–Zr alloys: a first-principles study. J. Mater. Res. 34, 290 (2019)10.1557/jmr.2018.426 ↗
22. J.C. He, G.Y. Tang, A. Hasegawa, K. Abe, Microstructural development and irradiation hardening of W and W-(3–26) wt% Re alloys after high-temperature neutron irradiation to 0.15 DPa. Nucl. Fusion 46(11), 877 (2006).10.1088/0029-5515/46/11/001 ↗
23. S. Jin, Y.L. Liu, H.B. Zhou, Y. Zhang, G.H. Lu, First-principles investigation on the effect of carbon on hydrogen trapping in tungsten. J. Nucl. Mater. 415, 709 (2011)10.1016/j.jnucmat.2010.10.043 ↗
24. P.E.A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L. Kaufman, Z.K. Liu, Application of ab initio and CALPHAD thermodynamics to Mo–Ta–W alloys. Phys. Rev. B 71, 094206 (2005)10.1103/PhysRevB.71.094206 ↗
25. P. Soderlind, O. Eriksson, J.M. Wills, A.M. Boring, Theory of elastic constants of cubic transition metals and alloys. Phys. Rev. B 48, 5844 (1993)10.1103/PhysRevB.48.5844 ↗
26. K. Einarsdotter, B. Sadigh, G. Grimvall, V. Ozolins, Phonon Instabilities in fcc and bcc Tungsten. Phys. Rev. Lett. 79, 2073 (1997)10.1103/PhysRevLett.79.2073 ↗
27. G.I. Csonka, J.P. Perdew, A. Ruzsinszky, P.H.T. Philipsen, S. Lebègue, J. Paier, O.A. Vydrov, J.G. Ángyán, Assessing the performance of recent density functionals for bulk solids. Phys. Rev. B 79, 155107 (2009)10.1103/PhysRevB.79.155107 ↗
28. X.J. Li, S. Schönecker, R.H. Li, X.Q. Li, Y.Y. Wang, J.J. Zhao, B. Johansson, L. Vitos, Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W. J. Phys. Condens. Matter 28, 295501 (2016)10.1088/0953-8984/28/29/295501 ↗
29. Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, J. Meng, Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B 76, 054115 (2007)10.1103/PhysRevB.76.054115 ↗
30. H. Meradji, S. Drablia, S. Ghemid, First-principles elastic constants and electronic structure of BP, BAs, and BSb. Phys. Status Solidi B 241, 2881 (2004)10.1002/pssb.200302064 ↗
31. S.F. Pugh, Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Magn. A 45(367), 823 (1954)10.1080/14786440808520496 ↗
32. J. Qian, C.Y. Wu, J.L. Fan, H.R. Gong, Effect of alloying elements on stacking fault energy and ductility of tungsten. J. Alloys Compd. 737, 372 (2018)10.1016/j.jallcom.2017.12.042 ↗
33. Y. Cao, J.C. Zhu, Y. Liu, Z.S. Nong, Z.H. Lai, First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si. Comput. Mater. Sci. 69, 40 (2013)10.1016/j.commatsci.2012.11.037 ↗
34. B.Y. Tang, W.Y. Yu, X.Q. Zeng, W.J. Ding, M.F. Gray, First-principles study of the electronic structure and mechanical properties of CaMg2 Laves phase. Mater. Sci. Eng. A. 489(1–2), 444 (2008)10.1016/j.msea.2007.12.025 ↗
35. M.E. Fine, L.D. Brown, H.L. Marcus, Elastic constants versus melting temperature in metals. Scr. Metall. 18(9), 951 (1984)10.1016/0036-9748(84)90267-9 ↗
36. R.C.D. Richardson, The wear of metals by hard abrasives. Wear 10, 291 (1967)10.1016/0043-1648(67)90093-2 ↗
37. Z.T.Y. Liu, D. Gall, S.V. Khare, Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides. Phys. Rev. B 90, 134102 (2014)10.1103/PhysRevB.90.134102 ↗
38. W.T. Li, Z.Y. Wang, J.T. Shuai, B.B. Xu, A.Y. Wang, P.L. Ke, A high oxidation resistance Ti2AlC coating on Zirlo substrates for loss-ofcoolant accident conditions. Ceram. Int. 45(11), 13912 (2019)10.1016/j.ceramint.2019.04.089 ↗
39. T. Tohei, A. Kuwabara, F. Oba, I. Tanaka, Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations. Phys. Rev. B 73, 064304 (2006)10.1103/PhysRevB.73.064304 ↗
40. X.T. Qi, N. Cai, T. Chen, S.H. Wang, B.S. Li, Experimental and theoretical studies on the elasticity of tungsten to 13 GPa. J. Appl. Phys. 124, 075902 (2018)10.1063/1.5044519 ↗
41. C.F. Yu, X.F. Jiang, P.F. Cheng, C.J. Zhu, Correlations among linear expansion coefficient, Debye temperature and Young’s modulus of metals. Phys. Exp. 32, 37 (2012)
42. L. Qi, Y.C. Jin, Y.H. Zhao, X.M. Yang, H. Zhao, P.D. Han, The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles. J. Alloys Compd. 621, 383 (2015)10.1016/j.jallcom.2014.10.015 ↗
43. Q. Chen, Z.W. Huang, Z.D. Zhao, C.K. Hu, Thermal stabilities, elastic properties and electronic structures of B2-MgRE (RE = Sc, Y, La) by first-principles calculations. Comput. Mater. Sci. 67, 196 (2013)10.1016/j.commatsci.2012.08.010 ↗
44. P.K. Jha, Phonon spectra and vibrational mode instability of MgCNi3. Phys. Rev. B 72, 214502 (2005)10.1103/PhysRevB.72.214502 ↗
45. P.L. Mao, B. Yu, Z. Liu, F. Wang, Y. Ju, Mechanical, electronic and thermodynamic properties of Mg2Ca Laves phase under high pressure: a first-principles calculation. Comput. Mater. Sci. 88, 61 (2014)10.1016/j.commatsci.2014.03.006 ↗
46. G. Kresse, J. Hafner, Ab initio molecular dynamics for open-shell transition metals. Phys. Rev. B 48(17), 13115 (1993)10.1103/PhysRevB.48.13115 ↗
47. G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996)10.1103/PhysRevB.54.11169 ↗
48. P.E. Blӧchl, Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994)10.1103/PhysRevB.50.17953 ↗
49. Y. Wang, J.P. Perdew, Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys. Rev. B 44, 13298 (1991)10.1103/PhysRevB.44.13298 ↗
50. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976)10.1103/PhysRevB.13.5188 ↗
51. A. Togo, I. Tanaka, First principles phonon calculations in materials science. Scr. Mater. 108, 1 (2015)10.1016/j.scriptamat.2015.07.021 ↗
52. S. Baroni, S. de Gironcoli, A.D. Corso, Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515 (2001)10.1103/RevModPhys.73.515 ↗
53. D.C. Wallace, Thermoelastic theory of stressed crystals and higher-order elastic constants. Solid State Phys. 25, 301 (1970)10.1016/S0081-1947(08)60010-7 ↗
54. J.J. Zhao, J.M. Winey, Y.M. Gupta, First principles calculations of second- and third-order elastic constants for single crystals of arbitrary symmetry. Phys. Rev. B 75, 094105 (2007)10.1103/PhysRevB.75.094105 ↗
55. W. Voigt, über die Beziehung zwischen den beiden Elasticitӓtsconstanten isotroper Kӧrper. Ann. Phys. (Leipzig) 38, 573 (1889)10.1002/andp.18892741206 ↗
56. A. Reuss, Berechnung der Flieβgrenze von Mischkristallen auf Grupd der Plastizitätsbedingung für Einkristalle. Z. Angew. Math. Me. (ZAMM) 9, 49 (1929)10.1002/zamm.19290090104 ↗
57. R. Hill, The elastic behaviour of a crystalline aggregate. Phys. Soc. Lond. Sect. A. 65, 349 (1952)10.1088/0370-1298/65/5/307 ↗
58. R. Hill, Elastic properties of reinforced solids: Some theoretical principles. J. Mech. Phys. Solids 11, 357 (1963)10.1016/0022-5096(63)90036-X ↗
59. O.L. Anderson, A simplified method for calculating the Debye temperature from elastic constants. J. Phys. Chem. Solids 24(7), 909 (1963)10.1016/0022-3697(63)90067-2 ↗
60. P. Wachter, M. Filzmoser, J. Rebizant, Electronic and elastic properties of the light actinide tellurides. Physica B 293, 199 (2001)10.1016/S0921-4526(00)00575-5 ↗