Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

A first-principles investigation of pressure induced topological phase transitions in half-Heusler AgSrBi

“…The required cleave energy E c is calculated (using the formula mentioned by Wang et al) to be E c = 0.88 J m À2 . 51 Similar to HgTe, the low dimensional phase of AgSrBi exhibits a semi-conducting nature with a global gap of 0.19 eV along the high symmetry point G in the BZ (as evident from Fig. 3(c) and 4(e)).…”

Promoting in situ formation of core‐shell structured carbides in high‐Cr cast irons by boron addition

“…In order to calculate interfacial energies of M 23 C 6 /M 7 C 3 and M 23 C 6 /Fe interfaces with and without boron, surface energies of Fe 13 Cr 10 C 6 (1 1 1) slab, Fe 13 Cr 10 C 5 B (1 1 1) slab, Cr 4 Fe 3 C 3 slab and Fe (1 1 0) slab are needed. The surface energy can be given as the following equation 38 :where denotes the energy of the slab after fully relaxation, n is the number of unit cells in the slab, is the energy of a bulk unit cell, A is the surface area. The calculated σ is an average surface energy of the two terminal surfaces of a slab.…”

A carbon capture and storage technique using gold nanoparticles coupled with Cu-based composited thin film catalysts

“…The interatomic forces were minimized to 0.005 eV Å −1 for structural optimizations. Furthermore, the surface energy γ 49 of a slab is defined as γ = 1/2 A ( E slab − Nμ bulk )where A is the surface area, E slab is the total energy of the relaxed slab, and Nμ bulk is the energy of an equal number of bulk atoms.…”