A DFT study on pressure dependency of TiC and ZrC properties: Interconnecting elastic constants, thermodynamic, and mechanical properties

Khanzadeh, Mojtaba; Alahyarizadeh, Gh.

doi:10.1016/j.ceramint.2020.12.145

Cited by 22 publications

(16 citation statements)

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“…The bulk modulus is defined as the resistance to volume change and fracture and measures the incompressibility of materials. 51 The V−Ti−Ni alloy also has the highest value of bulk modulus, whereas alloying with Ti and Pd leads to the lowest tolerance against compression compared with other considered alloys and pure V in our calculations. The shear modulus is known as the resistance of the material to reversible plastic deformation and is considered as a measure to the hardness of the materials.…”

Section: Resultsmentioning

confidence: 62%

“…The shear modulus is known as the resistance of the material to reversible plastic deformation and is considered as a measure to the hardness of the materials. 51 As shown in Table 3, V−Ti−Ni also has the highest shear modulus, which means better performance under external force and imposing shear deformation.…”

Section: Resultsmentioning

confidence: 94%

“…Its negative or positive values indicate the brittleness or ductility of materials, respectively. 51,53,54 Poisson's ratio is defined as the induced length variations in the perpendicular direction to the loading direction. 47 Frantsevich et al proposed that a lesser or greater value than 0.26 of Poisson's ratio indicates that the material is brittle or ductile, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…From the definition of Young's modulus, as a stress-to-strain ratio, it could be inferred that it measures the tolerability of the system to resist external stress without geometrical change and known as stiffness of materials. 51 As shown in Table 3, alloying the pure V with Ti and Ni atoms makes the metal stiffer, while using Ti−Al and/or Ti−Pd decreases the tolerability of the alloy to withstand external stress. The bulk modulus is defined as the resistance to volume change and fracture and measures the incompressibility of materials.…”

Section: Resultsmentioning

confidence: 99%

“…Sound waves propagate in the matter through vibrations of the particles at their equilibrium interatomic distance. 51 The velocity of the sound waves, as a thermal parameter, depends on the oscillation modes of the particles and provides useful information about thermo-mechanical properties of the material such as thermal conductivity, specific heat, the Debye temperature, and so forth. 54 In general, propagation of sound waves in solids takes place through longitudinal and transverse waves.…”

Section: Resultsmentioning

confidence: 99%

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Investigation of Mechanical, Thermal, Electrical, and Hydrogen Diffusion Properties in Ternary V–Ti–X Alloys: A Density Functional Theory Study

2022

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The effects of alloying and hydrogen dissolution on the mechanical, thermal, and electrical properties of vanadiumbased ternary alloys were investigated using density functional theory. Our study showed that pure V has a lower solution energy than V−Ti−X alloys. Also, tetrahedral interstitial sites are more favorable than octahedral sites to be occupied by the H atoms. Furthermore, the alloys with eight H atoms have a lower capacity than the pure V system for H-trapping at interstitial sites. These findings suggest that H-dissolution in alloys is less probable than in pure V, and the alloys are more resistant to hydrogen embrittlement, crack propagation, and fracture initiation. Indeed, V−Ti−Al shows a reliable performance and could be a viable non-Pd alloy for hydrogen separation. Studying the mechanical properties of pure V and the ternary alloys revealed that V−Ti−Ni provides the highest durability and better resistance to both external and hydrogen dissolution-induced internal stresses. The V−Ti−Pd alloy has a higher diffusion barrier energy (E b = 0.1807 eV) than pure V (E b = 0.1646 eV), indicating that the H atom faces more hindrance when it diffuses across the alloy. Nonetheless, in the hydrogen separation temperature range, the V−Ti−Pd alloy has the largest thermal expansion coefficient (α = 2.048×10 −5 K −1 ), which indicates its poor thermal characteristics. Altogether, the superior mechanical properties of the V−Ti−Ni alloy indicate that it will be resistant to deformation and have a long service life in hydrogen separation applications. The V−Ti−Ni alloy has a higher heat capacity than the others, which is important in exothermic processes like hydrogen separation.

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Section: Resultsmentioning

confidence: 62%

Section: Resultsmentioning

confidence: 94%