Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study

First-principle calculations are performed to investigate the structural, elastic, and electronic properties of ReB2 and WB2. The calculated equilibrium structural parameters of ReB2 are consistent with the available experimental data. The calculations indicate that WB2 in the P6(3)/mmc space group is more energetically stable under the ambient condition than in the P6/mmm. Based on the calculated bulk modulus, shear modulus of polycrystalline aggregate, ReB2 and WB2 can be regarded as potential candidates of ultra-incompressible and hard materials. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. Density of states and electron density analysis unravel the covalent bonding between the transition metal atoms and the boron atoms as the driving force of the high bulk modulus and high shear modulus as well as small Poisson's ratio.

Prediction of a superhard carbon-rich C-N compound comparable to diamond

Until now, it has been a challenge both in experiment and in theory to design new superhard materials with high hardness values that are comparable to that of diamond. Here, by using first-principles calculations, we have introduced two new phases for a carbon-rich C-N compound with stoichiometry C3N, which is predicted to be energetically stable or metastable with respect to graphite and solid N2 at ambient pressure. It is found that C3N has a layered structure containing graphitic layers sandwiched with freely rotated N2 molecules. The layer-structured C3N is calculated to transform into a three-dimensional C2221 structure at 9 GPa with sp3-hybridized C atoms and sp2-hybridized N atoms. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the C2221 phase of C3N at ambient pressure. Significantly, first-principles ideal strength calculations indicate that the C2221 phase of C3N is a superhard material with an estimated Vickers hardness (∼76 GPa) comparable to that of diamond (60-120 GPa). The present results shed strong light on designing new superhard materials in the C-N system.

First Principles Investigation on the Ultra-Incompressible and Hard TaN

The structural, electronic, and mechanical properties of TaN were investigated by use of the density functional theory (DFT). Eight structures were considered, i.e.. hexagonal WC TaN, NiAs, wurtzite, and CoSn structures. cubic NaCl. zinc-blende and CsCl structures. The results indicate that TaN in TaN-type structure is the most stable at ambient conditions among the considered structures. Above 5 GPa, TaN in WC-type structure becomes energetically the most stable phase. They are also stable both thermodynamically and mechanically. TaN in WC-type has the largest shear Modulus 243 GPa and large bulk modulus 337 GPa among the considered structures. The Volume compressibility is slightly larger than diamond, but smaller than c-BN at pressures from 0 to 100 GPa. The compressibility along the c axis is smaller than the linear compressibility of both diamond and c-BN.

Ab initio study on the electronic and mechanical properties of ReB and ReC

The structural, electronic, and mechanical properties of ReB and ReC have been studied by use of the density functional theory. For each compound, six structures are considered, i.e., hexagonal WC, NiAs, wurtzite, cubic NaCl, CsCl, and zinc-blende type structures. The results indicate that for ReB and ReC, WC type structure is energetically the most stable among the considered structures, followed by NiAs type structure. ReB-WC (i.e., ReB in WC type structure) and ReB-NiAs are both thermodynamically and mechanically stable. ReC-WC and ReC-NiAs are mechanically stable and becomes thermodynamically stable above 35 and 55 GPa, respectively. The estimated hardness from shear modulus is 34 GPa for ReB-WC, 28GPa for ReB-NiAs, 35GPa for ReC-WC and 37GPa for ReC-NiAs, indicating that they are potential candidates to be ultra-incompressible and hard materials.

First principles investigation on the structural, mechanical and electronic properties of OsC2

The structural, mechanical and electronic properties Of OsC2 were investigated by use of the density functional theory. Seven structures were considered, i.e., orthorhombic Cmca (No. 12, OsSi2), Pmmn (No. 59, 002) and Pnnm (No. 58, OsN2); tetragonal P4(2)/mnm (No. 136, OsO2) and 14/mmm (No. 139, CaC2); cubic Fm-3m (No. 225, CaF2) and Pa-3 (No. 205, PtN2). The results indicate that Cmca in OsSi2 type structure is energetically the most stable phase among the considered structures. It is also stable mechanically. OsC2 in Pmmn phase has the largest bulk modulus 319 GPa and shear modulus 194 GPa. The elastic anisotropy is discussed. (C) 2009 Elsevier B.V. All rights reserved.

Calculation of bulk modulus on carbon nitrides with chemical bond method

The bulk moduli of some superhard materials were calculated by using the chemical bond method. For simple crystals, such as diamonds, c-BN, SiC, Si, BP, and Ge, the calculated results agree with experimental and theoretical values. For crystals of complex structure, such as beta-BC2N crystal and various structural C3N4 crystals, the results indicate that their bulk moduli are large, but do not exceed that of diamond.

Hardness of covalent crystals

Based on the idea that the hardness of covalent crystal is intrinsic and equivalent to the sum of the resistance to the indenter of each bond per unit area, a semiempirical method for the evaluation of hardness of multicomponent crystals is presented. Applied to beta-BC2N crystal, the predicted value of hardness is in good agreement with the experimental value. It is found that bond density or electronic density, bond length, and degree of covalent bonding are three determinative factors for the hardness of a polar covalent crystal. Our method offers the advantage of applicability to a broad class of materials and initializes a link between macroscopic property and electronic structure from first principles calculation.

Experimental studies on comparison of microwave curing and thermal curing of epoxy resins used for alternative mould materials

In this present work attempts have been made to study the glass transition temperature of alternative mould materials by using both microwave heating and conventional oven heating. In this present work three epoxy resins, namely R2512, R2515 and R2516, which are commonly used for making injection moulds have been used in combination with two hardeners H2403 and H2409. The magnetron microwave generator used in this research is operating at a frequency of 2.45 GHz with a hollow rectangular waveguide. In order to distinguish the effects between the microwave and conventional heating, a number of experiments were performed to test their mechanical properties such as tensile and flexural strengths. Additionally, differential scanning calorimeter technique was implemented to measure the glass transition temperature on both microwave and conventional heating. This study provided necessary evidences to establish that microwave heated mould materials resulted with higher glass transition temperature than the conventional heating. Finally, attempts were also made to study the microstructure of microwave-cured materials by using a scanning electron microscope in order to analyze the morphology of cured specimens.