Compressibility and structural stability of ultra-incompressible bimetallic interstitial carbides and nitrides

Debye temperature, thermal expansion, and heat capacity of TcC up to 100GPa

“…The theoretical lattice constant 4.278 Å, bulk modulus 360 GPa, and its first pressure derivative 4.25 are in good agreement with the DFT-LDAcalculated results 4.260 Å, 382 GPa, and 4.39 of Liang et al [12], which prove that our calculations are accurate. The bulk modulus of TcC in cubic NaCl structure is 360 GPa, which is greater than the value of 316 GPa of NaCl-PtC [6] and slightly smaller than the values of 402 GPa of c-BN [21] for the LDA calculations, but rivals with that (374 AE 3 GPa) of another molybdenum bimetallic carbide Fe 3 Mo 3 C obtained by the high-pressure X-ray diffraction experiment [22]. The comparison with the conventional superhard materials indicates that the cubic TcC behaves as ultra-incompressible material.…”

Synthesis and High-Pressure Study of Corundum-Type In2O3

“…62 In this respect, small non-hydrostatic stresses should not influence the structural stability of relatively uncompressible (B 0 > 150 GPa) compounds as sesquioxides. 63 We will show below that this hypothesis is well supported by the good agreement between experiments and theoretical calculations. Table II).…”

High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4and TmPO4

“…The obtained EOS parameters are shown in Table 2. The bulk modulus of the PO 4 tetrahedron is comparable to that of ultra-incompressible materials [40,41]. The bulk modulus of the REO 8 dodecahedron is comparable with that of the zircon structure.…”