Study on the physical properties of Pm-3 m-Os3X (X = V, Nb and Ta) under high pressure by first principles
Source abstract
Abstract
A new class of hard materials, Pm-3 m-Os3X (X = V, Nb and Ta), is predicted by first-principles calculations based on DFT-GGA. For Pm-3 m-Os3X, the mechanical, electronic and thermodynamic properties are studied under high pressure. Their elastic constants and phonon spectra calculated by using GGA indicate that they are mechanically stable and dynamically stable structures at high pressure. The values of Pugh ratio K show that the three compounds are ductility and the ductility increases as the pressure increases. The anisotropies of the Young’s and Bulk moduli are discussed. The results show that their Young's moduli have strong anisotropy, and the bulk moduli are almost isotropic. The band structures calculated by using GGA show that they have metallic properties. The DOS is derived mainly from the contributions of the Os "d" and X "d" state. The calculated enthalpies of formation prove their thermodynamic stability. Based on the phonon spectrum method, the thermodynamic properties from 0 to 1000 K are predicted at high pressure. The thermodynamic properties of Pm-3 m-Os3X are basically similar.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · Metal and Thin Film Mechanics · Rare-earth and actinide compounds
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (37)
Show source-provided references
1. X.Q. Chen, C.L. Fu, J.R. Morris, The electronic, elastic, and structural properties of Ti–Pd intermetallics and associated hydrides from first principles calculations. Intermetallics 18(5), 998–1006 (2010)10.1016/j.intermet.2010.01.027 ↗
2. S. Nautiyal, P. Yadav, U.P. Verma, Effect of filled Gd on structural, elastic and electronic properties of skutterudite structure (TP3; T = Fe, Ru or Os) compounds: a first principles study. J. Phys. Chem. Solids 135, 109087 (2019)10.1016/j.jpcs.2019.109087 ↗
3. Y. Pan, S. Wang, X. Zhang, L. Jia, First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides. Ceram. Int. 44, 1744 (2018)10.1016/j.ceramint.2017.10.106 ↗
4. Y. Pan, First-principles investigation of the new phases and electrochemical properties of MoSi2 as the electrode materials of lithium ion battery. J. Alloy. Compd. 779, 813 (2019)10.1016/j.jallcom.2018.11.352 ↗
5. T. Zhang, H. Yin, C. Zhang, X. Qu, Q. Zheng, Effect of Cr doping on the mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations. Mod. Phys. Lett. B. 32, 1850240 (2018)
6. Y. Yamabe-Mitarai, Y. Gu, C. Huang et al., Platinum-group-metal-based intermetallics as high-temperature structural materials. JOM. 56, 34–39 (2004)10.1007/s11837-004-0198-z ↗
7. M. Wenderoth, U. Glatzel et al., On the development and investigation of quaternary Pt-based superalloys with Ni additions. Metall. Mater. Trans. A. 9, 632–638 (2003)
8. R.W. Cumberland, M.B. Weinberger, J.J. Gilman et al., Osmium diboride, an ultra-incompressible, hard material. J. Am. Chem. Soc. 127, 7264 (2005)10.1021/ja043806y ↗
9. D.Y. Qu, L.K. Bao, Z.Z. Kong, Y.H. Duan, Anisotropy of elastic and thermal properties of TMOs2(TM=Sc, Y, Ti, Zr and Hf) from first-principles explorations. Mater. Res. Express 6, 116569 (2019)10.1088/2053-1591/ab4ab9 ↗
10. Z.Z. Kong, Y.H. Duan, M.J. Peng, D.Y. Qu, L.K. Bao, Theoretical predictions of thermodynamic and electronic properties of TiM (M = Fe, Ru and Os). Physica B 573, 13–21 (2019)10.1016/j.physb.2019.08.018 ↗
11. Y. Pan, C. Jing, Influence of vacancies on the mechanical and thermodynamic properties of TM2B3 (TM=Ru and Os) borides from first-principles calculations. Ceram. Int. 45, 21373–21378 (2019)10.1016/j.ceramint.2019.07.124 ↗
12. S.L. Cheng, Q.Q. Zhao, Y.Q. Zhao, Z.L. Yu, H. Zhou, P.B. He, J.L. Yang, M.Q. Cai, First-principles investigations of electronic and optical properties in the MoS2/CsPbBr3 heterostructure. J. Phys. Chem. Solids 135, 109060 (2019)10.1016/j.jpcs.2019.06.008 ↗
13. M.J. Rutter, C2X: A tool for visualisation and input preparation for, Castep, and other electronic structure codes. Comput. Phys. Commun. 225, 174–9 (2018)10.1016/j.cpc.2017.12.008 ↗
14. R.K. Yang, C.S. Zhu, Q. Wei et al., A first-principles study of the properties of four predicted novel phases of AlN. J. Phys. Chem. Solids 104, 68–78 (2017)10.1016/j.jpcs.2016.12.032 ↗
15. W. Kohn, L.J. Sham, Density Functional Theories to predict both ground-state properties and band structures. Phys. Rev. A 140, 1133 (1965)10.1103/PhysRev.140.A1133 ↗
16. Y.Y. Jin, M. George, X.Y. Kuang et al., Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3–20, Q = 0, ±1). Phys. Chem. Chem. Phys. 17, 53497 (2015)
17. J.M. Zhang, Y. Yang, K.W. Xu et al., Mechanical stability and strength of a single Au crystal. Can. J. Phys. 86, 935–941 (2008)10.1139/p08-025 ↗
18. B. Dong, X.L. Zhou, K. Liu et al., Theoretical calculations for structural, elastic, and thermodynamic properties of RuN2 under high pressure. J. Appl. Phys. 116(5), 053511 (2014)10.1063/1.4891823 ↗
19. Voigt W. (1966) Lehrbuch der Kristallphysik [M], 574.10.1007/978-3-663-15884-4 ↗
20. Q. Wei, C. Zhao, M. Zhang et al., A new superhard carbon allotrope: Orthorhombic C20. Phys. Lett. A. 382(25), 1685–9 (2018)10.1016/j.physleta.2018.04.024 ↗
21. R.K. Yang, C.H. Zhu, Q. Wei, Z. Du, Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles. J. Phys. Chem. Solids 98, 10–19 (2016)10.1016/j.jpcs.2016.05.012 ↗
22. C. Çoban, K. Çolakog˘lu, Y.Ö. Çiftçi, First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb. Phys. Scr. 90(9), 095701 (2015)10.1088/0031-8949/90/9/095701 ↗
23. X.D. Zhang, C.H. Ying, J. Jiang, H.F. Shi, First-principle study of the physics properties of DO3–Mg3Nd compound under high pressure. Superlattices Microstruct. 73(9), 359–369 (2014)10.1016/j.spmi.2014.06.005 ↗
24. B. Ghebouli, M.A. Ghebouli, M. Fatmi, A. Bouhemadou, First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl3 under high pressure. Solid State Commun. 150(39–40), 1896–1901 (2010)10.1016/j.ssc.2010.07.041 ↗
25. Q. Mahmood, M. Hassan, M. Rashid et al., The systematic study of mechanical, thermoelectric and optical properties of lead based halides by first principle approach. Phys. B-condens. Matter 571, 87–92 (2019)10.1016/j.physb.2019.06.061 ↗
26. X.Q. Chen, H. Niu, D. Li et al., Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19(9), 1275–1281 (2011)10.1016/j.intermet.2011.03.026 ↗
27. W.N. Liu, H.R. Sun, Pressure and temperature effect of hexagonal phase FeN2: A first-principle study. Ceram. Int. 45, 11776–11783 (2019)10.1016/j.ceramint.2019.03.054 ↗
28. B. Xiao, J. Feng, C.T. Zhou et al., Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides. J. Appl. Phys. 109, 023507 (2011)10.1063/1.3532038 ↗
29. H.B. Ozisik, K. Colakoglu, E. Deligoz, First-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure. Comput. Mater. Sci. 51, 83–90 (2012)10.1016/j.commatsci.2011.07.043 ↗
30. P. Muhammed Shafi and A. Chandra Bose. (2015) Synthesis and characterization of α-MnO2 electrode for supercapacitor application [C], AIP Conference Proceedings. AIP Publishing, 1665:050079.
31. L. Ding, P. Shao, F. Zhang et al., Structure relative stabilities, physical properties, and hardness of osmium carbides with various stoichiometries: first-principle investigations. J. Phys. Chem. C. 55, 7033 (2016)
32. W.C. Hu, Y. Liu, D.J. Li et al., Mechanical and thermodynamic properties of Al3Sc and Al3Li precipitates in Al-Li-Sc alloys from first-principles calculations. Phys. B Condens. Matter 427, 85–90 (2013)10.1016/j.physb.2013.06.038 ↗
33. Y. Yu, D.J. Liu, J.J. Chen et al., First-principles investigations on structural, electronic and elastic properties of BeSe under high pressure. Solid State Sci. 28, 35–40 (2013)10.1016/j.solidstatesciences.2013.12.009 ↗
34. N.C. Eurich, P.D. Bristowe, Thermodynamic stability and electronic structure of η-Ni6Nb (Al, Ti) from first principles. Scr. Mater. 77, 37–40 (2014)10.1016/j.scriptamat.2014.01.012 ↗
35. F.Z. Dai, Z. Feng, Y. Zhou, First principles investigation on mechanical and thermal properties of α-and β-YAlB4 ultra-high temperature ceramics. J. Am. Ceram. Soc. 101, 5694–5704 (2018)10.1111/jace.15789 ↗
36. R.K. Yang, B. Chai, Q. Wei, D.Y. Zhang, A first-principles study of the properties of two novel Si3P4 phases. Int. J. Mod. Phys. B. 22, 1850244 (2018)10.1142/S0217979218502442 ↗
37. C.J. Qi, Y.H. Jiang, R. Zhou, First principles study the stability and mechanical properties of M3B2 (M= V, Nb and Ta) compounds. Rare Metal Mater. Eng. 43, 2898–2902 (2014)10.1016/S1875-5372(15)60029-7 ↗