MS3, physical properties, and formation mechanism of TiV1/3Cr1/3Nb1/3AlC powders: Experimental and first-principles investigation

High-entropy (HE) materials have gained attention for their ability to enhance the physical properties of constituent elements, yet their commercialization is hindered by high synthesis temperatures and complex synthesis processes. In this study, TiV1/3Cr1/3Nb1/3AlC powders were prepared through molten salt shielded synthesis (MS3), with synthesis temperature being 200–300 °C lower than similar materials. The synthesis mechanism is described through density functional and transition state theories (DFT and TST), and the influence of process parameters on phase composition and element distribution is discussed. Structural, thermodynamic, and physical properties are predicted, including Young's modulus, hardness, and Poisson's ratio. Using a finite element method (FEM), a coupling model involving heat transfer, chemical reaction, and porous media flow is constructed. Dissolution of raw material powders and solute diffusion of relevant elements in molten salt provide an explanation for how holding time and salt content regulate the distribution of elements within the product.