A first principles study of zirconium grain boundaries

First-principles study of bismuth films at transition-metal grain boundaries

First-principles study of secondary slip in zirconium.

Although the favored glide planes in hexagonal close-packed Zr are prismatic, screw dislocations can escape their habit plane to glide in either pyramidal or basal planes. Using ab initio calculations within the nudged elastic band method, we show that, surprisingly, both events share the same thermally activated process with an unusual conservative motion of the prismatic stacking fault perpen...

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 investigation of Mg segregation at Σ = 11(113) grain boundaries in Al

The preferred site of Mg segregation at = 11(113)grain boundaries in Al and the effects of Mg segregation on grain boundary cohesion have been investigated through first-principle pseudopotential total energy calculations. The results show that the Mg atom prefers to occupy the ‘looser’ site at the grain boundary of Al but not the ‘tighter’ site. Furthermore, on basis of the thermodynamic theor...