Blar i Institutt for materialteknologi på tidsskrift "Computational materials science"
Viser treff 1-3 av 3
-
Ab-initio study of atomic structure and mechanical behaviour of Al / Fe intermetallic interfaces
(Journal article; Peer reviewed, 2020)First-principles virtual tensile and shear test calculations have been performed to Al(0 0 )//-AlFeSi(0 0 1) and Al(0 4)//Fe4Al13(1 0 ) interfaces by the ab initio pseudo potential density functional theory method. Work ... -
Carbon segregation at Σ3 {112} grain boundaries in silicon
(Journal article; Peer reviewed, 2018)First-principles calculations were carried out to systematically investigate the carbon segregation along Σ3 {1 1 2} grain boundaries (GBs) in silicon. The energetically favorable segregation sites and corresponding ... -
First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces
(Peer reviewed; Journal article, 2021)First-principles virtual tensile and shear strength calculations have been performed on the Fe2Al5// Fe4Al13 and -AlFeSi// Fe4Al13 interfaces. The Fast Inertial Relaxation Engine (FIRE) algorithm is used for optimizing ...