Browsing SINTEF Industri by Journals "Computational Materials Science"
Now showing items 1-6 of 6
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Ab-initio study of atomic structure and mechanical behaviour of Al / Fe intermetallic interfaces
(Peer reviewed; Journal article, 2020) -
First-principles study of tensile and shear strength of an Fe2Al5//Fe interface
(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 ... -
Fully resolved strain field of the β’’ precipitate calculated by density functional theory
(Peer reviewed; Journal article, 2020)The β′′ precipitate is the main hardening phase in age hardenable Al-Mg-Si alloys, and it is therefore of major scientific and industrial importance. A full model of the β′′ precipitate cross-section embedded in an aluminium ... -
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis
(Peer reviewed; Journal article, 2021)Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. ... -
Modelling grain growth with the generalized Kampmann-Wagner numerical model
(Peer reviewed; Journal article, 2021)The multi-phase Kampmann-Wagner Numerical (KWN) model, which had been successfully applied for modeling particle precipitation (i.e. Ostwald ripening), is extended toward grain growth modeling. The extensions consist of ... -
On the Atomic Structure of the β′′ Precipitate by Density Functional Theory
(Peer reviewed; Journal article, 2023)The substitution of elements into the precipitate in the 6xxx-series of aluminium alloys is an interface sensitive problem. The strain caused by the misfit between the precipitate and the matrix interacts with the size ...