Estimation of some thermoelastic properties of boron suboxide in wide ranges of temperature

Tsagareishvili, D. Sh.; Tushishvili, M. Ch.; Tsagareishvili, G.V.

doi:10.1063/1.40858

Cited by 6 publications

(4 citation statements)

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“…This leads to a calculated bulk modulus B = 232.0 GPa and shear modulus G = 210.9 GPa using the Voigt-Reuss-Hill approximation. 31 These mechanical properties are consistent with previous experimental values of B = 222 GPa, 32 and G = 204 GPa, 33 respectively. The calculated cell parameters for B 12 P 2 and B 12 C 3 are a = 5.25 Å, α = 69.58°, and a = 5.19 Å, α = 65.89°, respectively.…”

Section: Resultssupporting

confidence: 92%

Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure

Goddard

2015

Chem. Mater.

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Boron suboxide (B 6 O), boron carbide (B 4 C), and related materials are superhard. However, they exhibit low fracture toughness, which limits their engineering applications. Here we show the shear deformation mechanism of B 6 O using density functional theory along the most plausible slip system (01̅ 11)/ <101̅ 1>. We discovered an unusual phenomenon in which the highly sheared system recovers its original crystal structure, which indicates the possibility of being sheared to a large strain without failure. We also found a similar structural recovery in boron subphosphide (B 12 P 2 ) for shearing along the same slip system. In contrast, for components of B 4 C, we found brittle failure. These novel deformation mechanisms under high shear deformation conditions suggest that a key element to designing ductile hard materials is to couple the icosahedra via one-or two-atom chains that allow the system to shear by walking the intericosahedral bonds and chain bonds alternately to accommodate large shear without fracturing the icosahedra.

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Section: Resultssupporting

confidence: 92%

Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure

Goddard

2015

Chem. Mater.

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“…4b). The Grüneisen parameter γ can be estimated as 0.85 (high-temperature limit), in a reasonable agreement with previous empirical estimations of ~0.75(15) (mean value over the 50-1500 K range) [40,41].…”

Section: Simplified Anderson-grüneisen Modelsupporting

confidence: 90%

“…1 are θ h = 1075 K, θ l = 1275 K, C 1 = -0.05, C 2 = 0.75, and A = 0.10. These new heat capacity data show the best agreement with experimental V(T) dependence [40,41] (Fig. 4b).…”

Section: Simplified Anderson-grüneisen Modelsupporting

confidence: 74%

Thermoelastic equation of state of boron suboxide B6O up to 6 GPa and 2700 K: Simplified Anderson-Grüneisen model and thermodynamic consistency

Kurakevych

Solozhenko

2014

J. Superhard Mater.

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“…At the same time, the thermal expansion parameters are known just for B 6 O [39,40] and β-B 106 [41]. For both dense allotropes, γ-B 28 and t'-B 52 , we propose to take, in the first approximation, values of β-B 106 [41], while for boron subnitride B 13 N 2 one can take a value of suboxide B 6 O having similar crystal structure .…”

Section: Boron-rich Solidsmentioning

confidence: 99%

Integrated form of the Anderson-Grüneisen equation of state forp-V-Tdata fit: Application to the compounds of boron, carbon, silicon and some metals.

Kurakevych

Godec

Solozhenko³

2017

J. Phys.: Conf. Ser.

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Abstract. The pressure-volume-temperature equations of state have been constructed by combining experimental data and semiempirical estimations for a number of compounds recently synthesized under extreme pressure-temperature conditions. The solids with various bonding types were considered: covalent hard and superhard boron-rich and diamond-like compounds (B 6 O, B 13 N 2 , BP, cBC 5 , and nano-cBN), ionic semiconductors (Mg 2 C and Mg 2 C 3 ), as well as intercalation compounds (clathrates Na 4 Si 24 and Na 24+x Si 136 ), and simple substances (γ-B 28 and t'-B 52 boron allotropes, Na and Mg metals, and open-framework silicon allotrope oSi 24 ). We also showed how the reliable p-V-T equations of state may be constructed using different types of available data. IntroductionRecent studies of phase transformations and chemical interactions in various systems under high pressure and high temperature (HPHT) conditions have led to the discovery of a number of novel materials [1][2][3][4]. We need to explore the HPHT thermodynamics for understanding the syntheses of these new materials for new challenging applications as superhard [5,6] [8]. Although a part of the lacking data can be replaced by fitted parameters of common models [26][27][28] or with ab initio calculations [24], the reliable p-V-T equations of state (EOS) data are crucial for that.In the present paper we describe the method of construction of such equations of state using integrated form of the Anderson-Grüneisen equation [29,30]. The method is efficient even in the case of small number of experimental data [31] and may be easily combined with ab initio, semiempirical and even empirical modeling [32].

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Estimation of some thermoelastic properties of boron suboxide in wide ranges of temperature

Cited by 6 publications

References 0 publications

Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure

Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure

Thermoelastic equation of state of boron suboxide B6O up to 6 GPa and 2700 K: Simplified Anderson-Grüneisen model and thermodynamic consistency

Integrated form of the Anderson-Grüneisen equation of state forp-V-Tdata fit: Application to the compounds of boron, carbon, silicon and some metals.

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