Theoretical investigation of the MXene precursors Mo_xV_4-xAlC₃ (0 ≤ x ≤ 4).

ABSTRACT: By first-principles total-energy calculations, we investigated the thermodynamic stability of the MAX solid solution Mo_xV_4-xAlC₃ in the 0 ≤ x ≤ 4 range. Results evidence that lattice parameter a increases as a function of Mo content, while the c parameter reaches its maximum expansion at x = 2.5. After that, a contraction is noticed. Mo occupies V_I sites randomly until the out-of-plane ordered Mo₂V₂AlC₃ alloy is formed. We employed the Defect Formation Energy (DFE) formalism to evaluate the thermodynamic stability of the alloys. Calculations show five stable compounds. At V-rich conditions and from Mo-rich to Mo-moderated conditions, the pristine V₄AlC₃ MAX is stable. In the region of V-poor

SUBMITTER: Moreno-Armenta MG 

PROVIDER: S-EPMC9968326 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature