First-principles calculation on the relationships of h-WC/γ-Fe interface

The adhesive work, interfacial energy, charge density, charge density difference and layer-projected density of states (DOS) of h-WC(0001)/gamma-Fe (111) interfaces were calculated by the first principles method. The structural stability of the interfaces was researched by the adhesive work and interfacial energy of h-WC(0001)/gamma-Fe (111) interfaces. The interfacial electronic structures were analyzed by charge density and charge density difference, and the interface bonding characteristics were revealed by Mulliken charges and layer-projected DOS of the interface models. The results show that the work of adhesion for C-terminated HCP stacking interface structure is the largest (W-ad = 3.44 J/m(2)), which indicates that the reversible work used to separate the C-HCP interface into two free surfaces is the largest in all interfaces. When Delta mu(c) changes from -0.37 eV to 0 eV, the interfacial energy of C-terminated HCP stacking interface structure is in the range of 1.186-1.588 J/m(2), while that of W-terminated HCP stacking interface structure is in the range of 1.142-1.541 J/m(2). When -0.165 eV