Blar i SINTEF Industri på tidsskrift "Computational materials science"
Viser treff 1-5 av 5
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3D modelling of β'' in Al-Mg-Si: towards an atomistic level ab initio based examination of a full precipitate enclosed in a host lattice
(Peer reviewed; Journal article, 2014)We extend a first principles based hierarchical multi-scale model scheme for describing a fully coherent precipitate in a host lattice to 3D simulations. As our test system, the needle-shaped main hardening Al–Mg–Si alloy ... -
Application of machine learning-based selective sampling to determine BaZrO3 grain boundary structures
(Peer reviewed; Journal article, 2019)A selective sampling procedure is applied to reduce the number of density functional theory calculations needed to find energetically favorable grain boundary structures. The procedure is based on a machine learning algorithm ... -
Calculation of the anisotropic coefficients of thermal expansion: A first-principles approach
(Journal article; Peer reviewed, 2019)Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature ... -
First principle calculations of pressure dependent yielding in solute strengthened aluminium alloys
(Peer reviewed; Journal article, 2020)The pressure dependence of the yield stress in solute strengthened aluminium alloys is investigated by first principle calculations. The solute elements studied are magnesium, silicon and copper. A fixed boundary cluster ... -
Thermoelectric effect in superlattices; applicability of coherent and incoherent transport models
(Peer reviewed; Journal article, 2018)Calculations of thermoelectric transport coefficients including quantum effects are performed on superlattices using the Buttiker approximation. The results are compared to the Boltzmann transport equation with minibands ...