First-principles studies of Al–Ni intermetallic compounds

Structural, elastic, electronic properties and heats of formation of Ca–Zn intermetallics from first principles calculations

“…The k point separation in the Brillouin zone of the reciprocal space is 0.04 nm −1 , that is, 6 × 6 × 2, 3 × 3 × 2, 6 × 2 × 6, 5 × 3 × 3, 5 × 5 × 6, 2 × 2 × 4, 4 × 4 × 4 for Ca3Zn, Ca5Zn3, CaZn, CaZn2, CaZn5, CaZn11, and CaZn13, respectively. The kinetic cutoff energy for plane waves was determined as 400 eV, and the reliability of this method has been demonstrated in our previous works [30][31][32].…”

First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure

“…structure of Ir 3 Nb and Ir 3 V, there are three independent elastic constants: C 11 , C 12 , C 44 . The corresponding mechanical stability criterion of cubic crystal is known as C 11 e C 12 > 0, C 11 > 0, C 44 > 0, C 11 þ 2C 12 > 0 [30]. It is known to all that the pressure dependence of the elastic constants is a very important characterization of the crystals with varying pressure.…”

Microstructural modelling of fatigue initiation in aluminium-bearing alloys

“…The variation in these stresses with the particle aspect ratio r = b/a was obtained using the values of elastic material properties listed in Table 2, which were retrieved from various literature sources [18,19]. Consistent values for the Young's moduli of the secondary phases were obtained by a characterisation method based on nano-indentation test data [20].…”

“…This error rose to 3-4% for r = 0.125, which was the lowest aspect ratio adopted. This level of [18,19].…”