Theoretical investigation of mechanical and thermal properties of RE2Hf2O7 (RE=La, Ce, Pr, Nd, Pm and Sm) pyrochlore oxides
Source abstract
Abstract
Abstract We applied first-principles calculations to study the relationship between structure and properties (e.g. the thermal conductivity and the elastic stiffness) of the rare-earth pyrochlores with the general formula RE2Hf2O7, where RE is La, Ce, Pr, Nd, Pm and Sm. The lattice parameters of these pyrochlores increase with the RE radii increasing in the order from Sm to La. RE2Hf2O7 with RE = Ce, Pr, Nd, Pm and Sm have similar mechanical and thermal properties. However, for mechanical and thermal properties, La2Hf2O7 is lower than other pyrochlores. Thermal conductivities of these materials are in the range of 1.38–1.62 W m−1 K−1 which are all lower than the thermal conductivity of yttria stabilized zirconia. Therefore, rare earth hafnate pyrochlores are predicted to promising candidates as thermal barrier coatings.
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Research context
OpenAlex topics: Nuclear materials and radiation effects · Nuclear Materials and Properties · Advanced ceramic materials synthesis
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References (32)
Show source-provided references
1. Thermal-barrier coatings for more efficient gas-turbine engines10.1557/mrs.2012.232 ↗
2. Advanced structural ceramics in aerospace propulsion10.1038/nmat4687 ↗
3. Perovskite-type strontium zirconate as a new material for thermal barrier coatings10.1111/j.1551-2916.2008.02472.x ↗
4. Ta2O5–Y2O3–ZrO2 system: experimental study and preliminary thermodynamic description10.1016/j.jeurceramsoc.2010.09.009 ↗
5. Theoretical investigation of anisotropic mechanical and thermal properties of ABO3 (A=Sr, Ba; B=Ti, Zr, Hf) perovskites10.1111/jace.15502 ↗
6. Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore10.1016/j.actamat.2010.04.031 ↗
7. Advances on strategies for searching for next generation thermal barrier coating materials
8. Defect engineering in development of low thermal conductivity materials: a review10.1016/j.jeurceramsoc.2016.07.036 ↗
9. Investigation of the dielectric properties of bismuth pyrochlores10.1016/0038-1098(96)00012-9 ↗
10. Vries · 1979
11. Nuclear waste disposal-pyrochlore (A2B2O7): nuclear waste form for the immobilization of plutonium and “minor” actinides10.1063/1.1707213 ↗
12. Electrical and catalytic properties of some oxides with the fluorite or pyrochlore structure. CO oxidation on some compounds derived from Gd2Zr2O710.1039/f19878301485 ↗
13. Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations
14. Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore10.1016/j.actamat.2006.12.035 ↗
15. Thermal expansion and conductivity of RE2Sn2O7 (RE=La, Nd, Sm, Gd, Er and Yb) pyrochlores10.1016/j.scriptamat.2013.05.030 ↗
16. Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln=La, Pr, Nd, Sm, Eu and Gd) pyrochlore10.1016/j.actamat.2010.11.041 ↗
17. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials10.1088/0953-8984/21/39/395502 ↗
18. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
19. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
20. Physical properties of La2B2O7 (B Zr, Sn, Hf and Ge) pyrochlore: first-principles calculations10.1016/j.jallcom.2015.12.189 ↗
21. Temperature dependence of ion irradiation damage in the pyrochlores La2Zr2O7 and La2Hf2O710.1088/0953-8984/16/47/009 ↗
22. Crystal structures and elastic properties of super hard IrN2 and IrN3 from first principles10.1103/PhysRevB.76.054115 ↗
23. Teubner · 1928
24. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle
25. The elastic behavior of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
26. Elastic and optical properties of α - and κ - Al2O310.1103/PhysRevB.59.12777 ↗
27. Elastic anisotropy in zirconia single crystals10.1111/j.1151-2916.1988.tb05858.x ↗
28. Materials selection guidelines for low thermal conductivity thermal barrier coatings
29. Analysis of structural and heat-physical properties of Sm2(Hf1-xCex)2O7 ceramics10.1016/j.ceramint.2018.09.002 ↗
30. Zhu · 2005
31. Morelli · 2006 · 37
32. Low thermal conductivity oxides10.1557/mrs.2012.234 ↗