Theoretical prediction of the physical characteristic of Na3MO4 (M=Np and Pu): The first-principles calculations
Source abstract
Abstract
Abstract Recently, the orthorhombic structures of Na3MO4 (M=Np and Pu) have been successfully synthesized by Smith et al. In this paper, the physical characteristics namely lattice parameters, elastic constants Cij, polycrystalline moduli, anisotropic properties, Vicker's hardness Hv and Debye temperature of them have been systematically predicted for the first time by employing the first-principles calculations. The predicted Cij reveal that the Na3NpO4 and Na3PuO4 are mechanically stable. The obtained polycrystalline moduli indicated that both of Na3MO4 behaves the brittle behavior with the Hv is less than 10.0 GPa. Furthermore, the anisotropy properties of Na3MO4 are further illustrated by using three different kinds of anisotropy factors and direction-dependent of the bulk moduli B, shear moduli G and Young's moduli E. Finally, the averaged sound velocity vm and Debye temperature θD are investigated and analyzed.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Nuclear Materials and Properties · Intermetallics and Advanced Alloy Properties · Heusler alloys: electronic and magnetic properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (46)
Show source-provided references
1. A summary of sodium-cooled fast reactor development10.1016/j.pnucene.2014.05.008 ↗
2. Sodium-cooled fast reactor
3. Sodium uranium(V) trioxide, NaUO3: heat capacity and thermodynamic properties from 5 to 350 K10.1016/0021-9614(77)90039-8 ↗
4. A structural study of the sodium (V) uranate NaUO3 by time-of-flight powder neutron diffraction10.1016/0022-4596(89)90106-0 ↗
5. α- and β-Na2UO4: structural and thermochemical relationships10.1006/jssc.1995.1137 ↗
6. Crystal structure of α- and β-Na2U2O7: from rietveld refinement using powder neutron diffraction data10.1016/j.jssc.2014.09.011 ↗
7. First-principles investigation of the physical properties of cubic and orthorhombic phase Na3UO410.1016/j.physb.2017.08.052 ↗
8. A new look at the structural properties of trisodium uranate Na3UO410.1021/acs.inorgchem.5b00136 ↗
9. Thermochemical studies on the system Na-U-O10.1016/j.jnucmat.2011.10.020 ↗
10. Preparation and crystal structure of NaUO3 and Na11U5O1610.1016/0022-1902(70)80187-7 ↗
11. Synthesis and crystal structure characterisation of sodium neptunate compounds10.1016/j.jnucmat.2011.04.009 ↗
12. Low temperature heat capacity of α-Na2NpO410.1016/j.tca.2015.08.029 ↗
13. Structural investigation of Na3NpO4 and Na3PuO4 using X-ray diffraction and 237Np Mössbauer spectroscopy10.1039/C5DT02168E ↗
14. X-ray diffraction, Mössbauer spectroscopy, magnetic susceptibility, and specific heat investigations of Na4NpO5 and Na5NpO610.1021/acs.inorgchem.5b00462 ↗
15. Structural properties and charge distribution of the sodium uranium, neptunium and plutonium ternary oxides: a combined X-ray diffraction and XANES study10.1021/acs.inorgchem.5b02476 ↗
16. Die reaktion der transuranoxide mit alkalioxiden-II: Ternäre oxide der fünfwertigen transurane und des protatiniums mit lithium und natrium10.1016/0022-1902(65)80084-7 ↗
17. Synthesis and crystal structure investigations of ternary oxides in the Na-Pu-O system10.1016/j.jnucmat.2014.10.061 ↗
18. Die reaktion der oxide der transurane mit alkalioxiden-I: Ternäre oxide der sechswertigen transurane mit lithium und natrium10.1016/0022-1902(65)80083-5 ↗
19. Electronic structure and spectroscopic properties of mixed sodium actinide oxides Na2AnO4 (An=U, Np, Pu, Am)10.1016/j.molstruc.2016.09.065 ↗
20. Investigation of the U-O-Na and (U,Pu)-O-Na phase diagrams-study of Na3UO4 and Na3(U,Pu)O4 phases10.1016/0022-3115(93)90231-M ↗
21. Thermodynamic investigation of Na2U2O7 using Knudsen effusion mass spectrometry and high temperature X-ray diffraction10.1016/j.jct.2015.06.026 ↗
22. Antiferromagnetism in MUO3 (M=Na, K, Rb) studied by neutron diffraction10.1016/j.jssc.2004.02.021 ↗
23. Vibrational spectra of alkali metal Li, Na and K uranates and consequent assignment of uranate ion site symmetry10.1016/S0924-2031(98)00021-6 ↗
24. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
25. Restoring the density-gradient expansion for exchange in solids and surfaces10.1103/PhysRevLett.100.136406 ↗
26. The convergence of a class of double-rank minimization algorithms 2. The new algorithm10.1093/imamat/6.3.222 ↗
27. A new approach to variable metric algorithms10.1093/comjnl/13.3.317 ↗
28. A family of variable-metric methods derived by variational means10.1090/S0025-5718-1970-0258249-6 ↗
29. Conditioning of quasi-Newton methods for function minimization10.1090/S0025-5718-1970-0274029-X ↗
30. Acoustic phonon instabilities and structural phase transitions10.1103/PhysRevB.13.4877 ↗
31. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
32. Hashin-Shtrikman bounds on the effective elastic moduli of polycrystals with orthorhombic symmetry10.1063/1.325768 ↗
33. First-principles study of structural, elastic, electronic and optical properties of orthorhombic NaAlF410.1016/j.commatsci.2011.04.037 ↗
34. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals10.1080/14786440808520496 ↗
35. Frantsevich · 1983 · 60
36. The first principles studies of the MgB7 compound: Hard material10.1016/j.intermet.2013.03.016 ↗
37. Microscopic theory of hardness and design of novel superhard crystals10.1016/j.ijrmhm.2012.02.021 ↗
38. Insight into the mechanical, thermodynamics and superconductor properties of NbRuB via first-principles calculation10.1038/srep19055 ↗
39. First-principles study of the structural, electronic, vibrational, and elastic properties of orthorhombic NiSi10.1103/PhysRevB.79.094101 ↗
40. First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al-Cu intermetallic compounds10.1016/j.spmi.2014.11.005 ↗
41. Universal elastic anisotropy index10.1103/PhysRevLett.101.055504 ↗
42. Nye · 1985 · 145
43. Computational materials discovery: the case of the W-B system
44. Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi210.1063/1.368733 ↗
45. Zur Theorie der spezifischen Wärmen10.1002/andp.19123441404 ↗
46. A simplified method for calculating the Debye temperature from elastic constants10.1016/0022-3697(63)90067-2 ↗