Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

摘要

We applied first-principles electronic structure calculations to study structural, thermodynamic and elastic properties of nanocomposites exhibiting nearly perfect match of constituting phases. In particular, two combinations of transition-metal disilicides and one pair of magnetic phases containing the Fe and Al atoms with different atomic ordering were considered. Regarding the disilicides, nanocomposites MoSi2/WSi2 with constituents crystallizing in the tetragonal C11b structure and TaSi2/NbSi2 with individual phases crystallizing in the hexagonal C40 structure were simulated. Constituents within each pair of materials exhibit very similar structural and elastic properties and for their nanocomposites we obtained ultra-low (nearly zero) interface energy (within the error bar of our calculations, i.e., about 0.005 J/m2). The interface energy was found to be nearly independent on the width of individual constituents within the nanocomposites and/or crystallographic orientation of the interfaces. As far as the nanocomposites containing Fe and Al were concerned, we simulated coherent superlattices formed by an ordered Fe3Al intermetallic compound and a disordered Fe-Al phase with 18.75 at.% Al, the α-phase. Both phases were structurally and elastically quite similar but the disordered α-phase lacked a long-range periodicity. To determine the interface energy in these nanocomposites, we simulated seven different distributions of atoms in the α-phase interfacing the Fe3Al intermetallic compound. The resulting interface energies ranged from ultra low to low values, i.e., from 0.005 to 0.139 J/m2. The impact of atomic distribution on the elastic properties was found insignificant but local magnetic moments of the iron atoms depend sensitively on the type and distribution of surrounding atoms.