DEVELOPMENT OF NEW REINFORCING PHASES OF THE MO2FE1-XCRXB2 SYSTEM FOR STRENGTHENING THE WORKING SURFACES OF OIL AND GAS EQUIPMENT
DOI:
https://doi.org/10.31471/1993-9965-2024-2(57)-7-14Keywords:
wear resistance, refractory borides, hardness, fracture toughness, substitutional solid solutions, first-principles calculations.Abstract
Ensuring the durability of working surfaces in oil and gas equipment operating under abrasive wear conditions requires the use of new materials that combine high hardness and fracture toughness. This combination of properties is most pronounced in refractory compounds of transition metals, particularly borides. In this work, first-principles calculations within the framework of density functional theory (DFT) were performed to study the properties of complex borides with the formula Mo₂Fe₁₋ₓCrₓB₂. To model solid solutions, the virtual crystal approximation approach was applied, where the solid solution model was achieved by "mixing" the pseudo-potentials of the components. As a result, the elastic moduli, hardness, fracture toughness, and Debye temperature were determined. Additionally, an evaluation of the electronic structure characteristics of the solid solutions was carried out by determining the density of electronic states and the electron localization function. The analysis of the obtained data shows that in the Mo₂FeB₂ – Mo₂CrB₂ system, a series of continuous solid solutions is formed, which are characterized by nonlinear changes in lattice parameters and the corresponding degree of tetragonality. Meanwhile, the Young’s and shear moduli of the Mo₂Fe₁₋ₓCrₓB₂ solid solutions decrease in the range of 0<x<0.4 and increase in the range of 0.4<x<0.9, while the bulk modulus remains at around ~300 GPa. The concentration dependence of hardness, calculated using an averaged model, also changes nonlinearly, with a minimum hardness (~14 GPa) observed for the solution Mo₂Fe₀.₆Cr₀.₄B₂ and a maximum (~26 GPa) for the solution Mo₂Fe₀.₁Cr₀.₉B₂. It should be noted that for solutions with hardness above 20 GPa, the calculated fracture toughness exceeds 3.8 MPa•m¹/², while for solutions with lower hardness, fracture toughness is also low. Based on a comparative analysis, it was established that the most optimal combination of properties is exhibited by the solution Mo₂Fe₀.₁Cr₀.₉B₂. The analysis of the electronic structure revealed that the high level of properties is provided by a reduction in the contribution of antibonding states above the Fermi level and, simultaneously, an increase in the contribution of pd-hybridized orbitals formed in metal-boron pairs.
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