Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB3
Source abstract
Abstract
Abstract For better synthesis and use of WB3 triborides surface coatings, structural, electronic and optical properties of hexagonal and trigonal hP4, hP8, hP16 and hR24-WB3 triborides were predicted through the first-principles calculation. The formation enthalpies revealed that all of these WB3 are energetically stable, and hR24-WB3 is the best stable phase. Electronic properties showed that these WB3 have strong B-B covalent bonds mixed with W-B covalent-ionic bonds. The calculated reflectivity that these WB3 triborides can be used as optical shielding devices for FUV radiation. Moreover, Nd-YAG laser with wavelength of 1064 nm is available for synthetizing hP4, hP8 and hP16-WB3 coatings, while the laser with wavelength of 532 nm is suitable for hR24-WB3 coatings. The calculated static dielectric constants and refractive index indicated that the optical anisotropy for these WB3 is in a sequence of hP8-WB3 > hP4-WB3 > hP16-WB3 > hR24-WB3.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · MXene and MAX Phase Materials · Metal and Thin Film Mechanics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. Superhard tungsten tetraboride films prepared by pulsed laser deposition method10.1021/am200927q ↗
2. Tungsten tetraboride, an inexpensive superhard material10.1073/pnas.1102636108 ↗
3. Advancements in the search for superhard ultra‐incompressible metal borides10.1002/adfm.200901257 ↗
4. Transition metal borides: superhard versus ultra-incompressible10.1002/adma.200703025 ↗
5. Synthesis of superhard materials10.1016/S1369-7021(05)71159-7 ↗
6. Mechanical properties of cubic BC2N, a new superhard phase10.1016/S0925-9635(01)00513-1 ↗
7. Cubic form of boron nitride10.1063/1.1745964 ↗
8. Platinum group metal nitrides and carbides: synthesis, properties and simulation10.1070/RC2009v078n04ABEH004036 ↗
9. Superhard hexagonal transition metal and its carbide and nitride: Os, OsC, and OsN10.1103/PhysRevB.72.052105 ↗
10. Semiconducting superhard ruthenium monocarbide10.1021/jp1000896 ↗
11. High-temperature hardness of ReB2 single crystals10.1016/j.jallcom.2008.10.094 ↗
12. Osmium diboride, an ultra-incompressible, hard material10.1021/ja043806y ↗
13. TaB2-based ceramics: microstructure, mechanical properties and oxidation resistance10.1016/j.jeurceramsoc.2011.07.032 ↗
14. Preparation and properties of metallic, superhard rhenium diboride crystals10.1021/ja804989q ↗
15. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search10.1103/PhysRevLett.105.217003 ↗
16. Electronic and structural origin of ultraincompressibility of 5d transition-metal diborides MB2, (M = W, Re, Os)10.1103/PhysRevLett.100.196403 ↗
17. Mechanical and electronic properties of diborides of transition 3d-5d metals from first principles: toward search of novel ultra-incompressible and superhard materials10.1016/j.pmatsci.2011.05.004 ↗
18. Structure, bonding, and possible superhardness of CrB410.1103/PhysRevB.85.144116 ↗
19. Unusual rigidity and ideal strength of CrB4 and MnB410.1063/1.3692777 ↗
20. First-principles modeling of hardness in transition-metal diborides10.1103/PhysRevB.80.012103 ↗
21. Elastic anisotropies and thermal conductivities of WB2 diborides in different crystal structures: a first-principles calculation10.1016/j.jallcom.2018.03.109 ↗
22. Structural properties, electronic structures and optical properties of WB2 with different structures: a theoretical investigation10.1016/j.ceramint.2018.03.203 ↗
23. Unraveling stable vanadium tetraboride and triboride by first-principles computations10.1021/acs.jpcc.5b06721 ↗
24. Prediction on technetium triboride from first principles calculations10.1016/j.ssc.2017.01.012 ↗
25. First-principles calculation of structural, thermodynamic and mechanical properties of 5d transitional metal triborides TMB3 (TM= Hf-Au)10.1016/j.cocom.2015.03.001 ↗
26. Ground state structures of tantalum tetraboride and triboride: an ab initio study10.1039/C6CP01649A ↗
27. Interstitial-boron solution strengthened WB3+x10.1063/1.4826485 ↗
28. Unexpectedly hard and highly stable WB3 with a noncompact structure10.1016/j.cplett.2013.06.059 ↗
29. First principles calculation on electronic structure, chemical bonding, elastic and optical properties of novel tungsten triboride10.1007/s11771-014-1967-7 ↗
30. A thermodynamic criterion for designing superhard transition-metal borides with ultimate boron content10.1016/j.commatsci.2012.10.021 ↗
31. Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations10.1016/j.matchemphys.2016.05.014 ↗
32. A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB310.1016/j.ceramint.2018.05.002 ↗
33. WB2 to WB3 phase change during reactive spark plasma sintering and pulsed laser ablation/deposition processes10.1016/j.ceramint.2015.03.042 ↗
34. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
35. First-principles simulation: ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
36. Generalized gradient approximation for the exchange-correlation hole of a many-electron system10.1103/PhysRevB.54.16533 ↗
37. Computational materials discovery: the case of the W-B system10.1107/S2053229613027551 ↗
38. Phase stability, physical properties, and hardness of transition-metal diborides MB2 (M = Tc, W, Re, and Os): first-principles investigations10.1021/jp400204c ↗
39. Phase stability, anisotropic elastic properties and electronic structures of C15-type Laves phases ZrM2 (M = Cr, Mo and W) from first-principles calculations10.1080/14786435.2017.1334135 ↗
40. Hardness estimation of complex oxide materials10.1103/PhysRevB.69.094113 ↗
41. Hardness of covalent crystals10.1103/PhysRevLett.91.015502 ↗
42. Modeling hardness of polycrystalline materials and bulk metallic glasses10.1016/j.intermet.2011.03.026 ↗
43. Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X= Sn and Hf) distorted perovskites: a reference study to the perfect perovskites10.1016/j.physb.2013.08.002 ↗
44. First-principles calculations of electronic structures and optical, phononic, and thermodynamic properties of monoclinic α-spodumene10.1016/j.ceramint.2017.02.038 ↗