First-principles study of defects at <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e125" altimg="si6.svg"><mml:mrow><mml:mi>Σ</mml:mi><mml:mn>3</mml:mn></mml:mrow></mml:math> grain boundaries in CuGaSe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e133" altimg="si24.svg"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>

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

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...

First-principles study of point defects at a semicoherent interface

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers...

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 ...