Prediction of new high pressure phase of TaB3: First-principles

Zhang, Xiaozheng; Zhao, Erjun; Wu, Zhijian

doi:10.1016/j.jallcom.2015.01.144

Cited by 15 publications

(10 citation statements)

References 55 publications

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“…From our previous diffraction study, the stoichiometry of tungsten tetraboride from the unit cell is ∼WB 4.5 , and thus to probe the stability of theoretically predicted metal tetraboride phases, we kept the boron content fixed and substituted tungsten with other metals. − This will reveal which of the computationally predicted tetraborides are stable; plus, the presence of tungsten should help direct formation. PXRD data for the alloys of W with Ta, Nb, and V prepared with a M:B = 1:4.5 are given in Figures and S3.…”

Section: Resultsmentioning

confidence: 99%

“…Theoretical calculations have resulted in the prediction of numerous tetraborides. − This has resulted in claims of ReB 4 , OsB 4 , and TaB 4 , all isostructural with tungsten tetraboride. Unfortunately, none of these compounds have yet to be experimentally prepared, and it is possible that these compounds are not stable under equilibrium conditions.…”

Section: Introductionmentioning

confidence: 99%

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Effects of Variable Boron Concentration on the Properties of Superhard Tungsten Tetraboride

et al. 2017

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Tungsten tetraboride is an inexpensive, superhard material easily prepared at ambient pressure. Unfortunately, there are relatively few compounds in existence that crystallize in the same structure as tungsten tetraboride. Furthermore, the lack of data in the tetraboride phase space limits the discovery of any new superhard compounds that also possess high incompressibility and a three-dimensional boron network that withstands shear. Thus, the focus of the work here is to chemically probe the range of thermodynamically stable tetraboride compounds with respect to both the transition metal and the boron content. Tungsten tetraboride alloys with a variable concentration of boron were prepared by arc-melting and investigated for their mechanical properties and thermal stability. The purity and phase composition were confirmed by energy dispersive X-ray spectroscopy and powder X-ray diffraction. For variable boron WB, it was found that samples prepared with a metal to boron ratio of 1:11.6 to 1:9 have similar hardness values (∼40 GPa at 0.49 N loading) as well as having a similar thermal oxidation temperature of ∼455 °C. A nearly single phase compound was successfully stabilized with tantalum and prepared with a nearly stoichiometric amount of boron (4.5) as WTaB. Therefore, the cost of production of WB can be decreased while maintaining its remarkable properties. Insights from this work will help design future compounds stable in the adaptable tungsten tetraboride structure.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effects of Variable Boron Concentration on the Properties of Superhard Tungsten Tetraboride

et al. 2017

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“…14 Recently, a monoclinic boron-rich TaB 4 (high hardness of 29 GPa) and a high-pressure orthorhombic Imma-TaB 3 were predicted. 21,22 Although tantalum borides with relatively high melting temperatures, hardness, and brittleness can be regarded as potential superhard materials, [13][14][15][16][17][18][19][20] there are limited studies of the boronrich tantalum tetraboride and triboride in theoretical and experimental works. Many fundamental aspects of boron-rich tantalum borides are still not well understood because of their complex chemical behaviors.…”

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confidence: 99%

Ground state structures of tantalum tetraboride and triboride: an ab initio study

Wei

et al. 2016

Phys. Chem. Chem. Phys.

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Tantalum-boron compounds, which are potential candidates for superhard multifunctional materials, may possess multiple stoichiometries and structures under pressure. Using first-principle methods, ground-state TaB3 with the monoclinic C2/m space group and high-pressure TaB4 with the orthorhombic Amm2 space group have been found. They are more stable than the previously proposed structures. High-pressure boron-rich Amm2-TaB4 can be quenched to ambient pressure. The ground-state C2/m-TaB3 and high-pressure Amm2-TaB4 are two potential ultra-incompressible and hard materials with a calculated hardness of 17.02 GPa and 30.02 GPa at ambient pressure, respectively. Detailed electronic structure and chemical bonding analysis proved that the high hardness value of Amm2-TaB4 mainly stems from the strong covalent boron-boron bonds in graphene-like B layers as well as B-B bonds between layers.

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“…Therefore, we calculated the elastic constants of the ve phases of NbB 3 by the strain-stress method, which are showed in Table 1 (both GGA and LDA), together with those of other transition metal triborides TMB 3 (TM ¼ V, Ir, and Re). 17,18 We found that the elastic constants are a little larger by LDA method than GGA one. However, the differences do not affect the mechanical natures of NbB 3 .…”

Section: Resultsmentioning

confidence: 78%

“…A stable orthorhombic phase (Imma phase) TaB 3 (ref. 17) is predicted, which has a hardness of 41.2 GPa. The ground-state phases of ReB 3 and IrB 3 are predicted to have P6m2 and Amm2 phases, respectively.…”

Section: Introductionmentioning

confidence: 95%

Unexpected superhard phases of niobium triborides: first-principles calculations

2016

RSC Adv.

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Prediction of new high pressure phase of TaB3: First-principles

Cited by 15 publications

References 55 publications

Effects of Variable Boron Concentration on the Properties of Superhard Tungsten Tetraboride

Effects of Variable Boron Concentration on the Properties of Superhard Tungsten Tetraboride

Ground state structures of tantalum tetraboride and triboride: an ab initio study

Unexpected superhard phases of niobium triborides: first-principles calculations

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