The effects of vacancies defects and oxygen atoms occupation on physical properties of chromium silicide from a first-principles calculations

A Perspective of the Design and Development of Metallic Ultra-High Temperature Materials: Refractory Metal Intermetallic Composites, Refractory Complex Concentrated Alloys and Refractory High Entropy Alloys

“…Interstitial contamination is key for the design, processing and properties of metallic UHTMs with/without the addition of reactive elements like Hf, Ti or Zr, owing to the sensitivity of RMs to interstitial contamination [8] and the effect that such contamination has on phase equilibria, e.g., [19,[124][125][126][127][128][129][130][131][132] and stability of microstructures [133]. The interstitial contamination (a) links with properties, e.g., , (b) with diffusivities, e.g., [155][156][157][158][159][160], (c) with solutes that slow down diffusivity of oxygen, e.g., references [43,[161][162][163] and the Figure 17 in [19], and (d) with elastic properties of intermetallics contaminated with oxygen, e.g., [164][165][166]. Interstitial contamination affects the hardness and Young's modulus of the bcc Nb ss solution and Nb 5 Si 3 [20,167,168].…”

Effects of Vacancies on the Structural, Elastic, Electronic and Thermodynamic Properties of C11b-VSi2 by First-Principles Calculations

“…Additionally, all the remaining types of vacancies increase the shear modulus, compared to perfect C11 b -VSi 2 . Thus, the hardness values of C11 b -VSi 2 with V-va2, Si-va1, and Si-va2 increase, and this variation of hardness with vacancy has been found in chromium silicide [49]. In addition, the stiffness of a solid can be described using Young's modulus.…”