First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities

3(111) grain boundary of body-centered cubic Ti-Mo and Ti-V alloys: First-principles and model calculations

The energetics and atomic structures of 3[11̄0](111) grain boundary (GB) of body-centered cubic (bcc) Ti-Mo and Ti-V alloys are investigated using density-functional-theory calculations and virtual crystal approximation. The electron density in bcc structure and the atomic displacements and excess energy of the GB are correlated to bcc-ω phase stability. Model calculations based on pairwise inte...

First-principles Study of Interfacial Boundaries in Ni–ni3al (postprint)

The width and energy of low-index interfacial boundaries (IFBs) in Ni–Ni3Al are calculated using first-principles methods for temperatures ranging from 0 to 1300 K. The low-temperature, coherent and chemically sharp (100), (110) and (111) IFBs are studied using conventional spin-polarized density functional methods. Cluster expansion methods, as implemented in the ATAT software suite, are used ...

First-principles study of interfacial boundaries in Ni–Ni3Al

The width and energy of low-index interfacial boundaries (IFBs) in Ni–Ni3Al are calculated using first-principles methods for temperatures ranging from 0 to 1300 K. The low-temperature, coherent and chemically sharp (100), (110) and (111) IFBs are studied using conventional spin-polarized density functional methods. Cluster expansion methods, as implemented in the ATAT software suite, are used ...

First-principles study of surface plasmons on Ag(111) and H/Ag(111)

First-principles studies of the (5 tilt grain boundary in Ni3Al

The atomic and the electronic structures of the (5 ~210! @001# tilt grain boundary in Ni3Al, with and without a hydrogen impurity, have been calculated using the full potential linearized-augmented plane-wave method. The strain field normal to the boundary plane and the excess grain boundary volume are calculated and compared with the results obtained using the embedded-atom method ~EAM!. The i...