journal article·2019-06

Insight into the elastic and anisotropic properties of BiMg2MO6 (M= P, As and V) ceramics from the first-principles calculations

Xudong Zhang, Jiaying Chen, Feng Wang, Xiaoquan Chen, He Ma, Dongzhi Li, Cong Liu, Hui Guo

Ceramics International· Volume 45· Issue 8
Publisher page

Abstract

Abstract The elastic and anisotropic properties of BiMg2MO6 (M = P, As and V) ceramics were explored using first-principles calculations. The 3D surface constructions and two dimensional projections of Young's modulus confirm that BiMg2MO6 ceramics exhibit the strong anisotropic properties along the different directions. The minimum thermal conductivity on the different crystal planes for BiMg2MO6 ceramics strongly depended on the direction. Three BiMg2MO6 ceramics are anisotropic in sound velocities due to the different values along the different directions. We expect that the present results will be useful for the further development and applications of BiMg2MO6 ceramics.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Ferroelectric and Piezoelectric Materials · Thermal Expansion and Ionic Conductivity · Microwave Dielectric Ceramics Synthesis

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (32)

Show source-provided references
1. Synthesis and characterization of bismuth magnesium phosphate and arsenate: BiMg2PO6 and BiMg2AsO610.1006/jssc.1993.1254 ↗
2. Synthesis, crystal structure, and optical properties of a new bismuth magnesium vanadate: BiMg2VO610.1016/0022-4596(92)90168-U ↗
3. Variable temperature X-ray diffraction study of bismuth magnesium vanadate, BiMg2VO610.1006/jssc.1999.8512 ↗
4. Synthesis and structure of BiCa2VO610.1006/jssc.1997.7741 ↗
5. Variable temperature structural study of bismuth lead vanadate, BiPb2VO610.1039/b202648a ↗
6. Bismuth zinc vanadate, BiZn2VO6: new crystal structure type and electronic structure10.1016/j.jssc.2014.10.036 ↗
7. Synthesis and structure of new BiMn2MO6 compounds where M=P, As, or V10.1006/jssc.2002.9654 ↗
8. Structural features of the modulated BiCu2(P1-xVx)O6 solid solution
9. A novel low-firing BiZn2VO6 microwave dielectric ceramic with low loss10.1007/s10854-015-3739-z ↗
10. BiCu2VO6: a new narrow-band spin- gap material10.1209/epl/i2003-00467-y ↗
11. A aisible-light responsive photocatalyst, BiZn2VO6, for efficient oxygen photoevolution from aqueous particulate suspensions10.1149/1.2184496 ↗
12. A polymeric complex method to nanocrystalline BiCu2VO6 with visible light photocatalytic activity10.1016/j.matlet.2010.10.063 ↗
13. Bismuth-copper vanadate BiCu2VO6 as a novel photocatalyst for efficient visible-light-driven oxygen evolution10.1002/cphc.200500278 ↗
14. Microwave dielectric properties of BiMg2VO6 ceramic with low sintering temperature10.15541/jim20140298 ↗
15. Optical properties and electronic band structure of BiMg2PO6, BiMg2VO6, BiMg2- VO6:Pr3+and BiMg2VO6:Eu3+10.1016/j.optmat.2014.02.006 ↗
16. Preparation of Ag/AgCl/BiMg2VO6, composite and its visible-light photocatalytic activity10.1016/j.materresbull.2013.01.019 ↗
17. First-principles simulation: ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
18. Improved adsorption energetics within density functional theory using revised Perdew-Burke-Ernzerhof functionals10.1103/PhysRevB.59.7413 ↗
19. Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB310.1016/j.ceramint.2018.10.247 ↗
20. Structural properties, electronic structures and optical properties of WB2 with different structures: a theoretical investigation10.1016/j.ceramint.2018.03.203 ↗
21. Exploring the structural stability and mechanical properties of TM5SiB2 ternary silicides10.1016/j.ceramint.2018.03.005 ↗
22. First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides10.1016/j.ceramint.2017.10.106 ↗
23. Influence of alloying elements on the mechanical properties of PtAl2 from first-principles calculations10.1007/s11837-018-2866-4 ↗
24. First-principles investigation of the new phases and electrochemical properties of MoSi2 as the electrode materials of lithium ion battery10.1016/j.jallcom.2018.11.352 ↗
25. A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB310.1016/j.ceramint.2018.05.002 ↗
26. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
27. Elastic anisotropies and thermal conductivities of WB2 diborides in different crystal structures: a first-principles calculation10.1016/j.jallcom.2018.03.109 ↗
28. Anisotropy in elasticity, sound velocities and minimum thermal conductivity of zirconia from first-principles calculations10.1016/j.jeurceramsoc.2016.08.034 ↗
29. Anisotropic elastic and thermal properties of titanium borides by first-principles calculations10.1016/j.jallcom.2013.06.119 ↗
30. Properties of Cmc21-X2As2O (X = Si, Ge, and Sn) by first-principles calculations10.1515/zna-2018-0151 ↗
31. Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations10.1016/j.ceramint.2018.10.077 ↗
32. Anisotropic elasticity and thermal conductivities of (α,β,γ)-LiAlSi2O6 from the first-principles calculation10.1016/j.jallcom.2018.05.040 ↗