Dislocation line stability in Ni₃AI

Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3—Screw and edge [001] dislocations

“…Relying on structural information derived from the performed atomic-scale dislocation modeling, we also compute the related γ-energies with anisotropic elasticity using the DISDI code (Douin et al 1986) based on the Stroh formalism (Stroh 1958). The estimated energies for five different configurations of [001] screw dislocations with <100> edge component varying from 10 to 35% and for the stable configuration of ½<101> edge dislocation are presented in Fig.…”

Peierls–Nabarro model for dislocations in MgSiO3post-perovskite calculated at 120 GPa from first principles

“…To account for the pressure effect, the energy was calculated along the lines described by Barron & Klein [40] [7]) and reveal the anisotropy of the MgSiO 3 postperovskite phase with a C 22 modulus significantly lower than C 11 and C 33 . The energy coefficient K(θ) for every dislocation of interest are finally calculated using our C ij (Table 1) as an input of the DisDi software [41] which is based on the Stroh theory.…”

Modelling ternary effects on antiphase boundary energy of Ni3Al

“…As a result, there exists significant literature on experimental or computational evaluation of fault energies in Ni 3 Al [11][12][13][14][15][16][17][18][19][20][21][22]. However, such data is not readily available for compositions of γ precipitates that deviate from Ni 3 Al.…”