Ab initio simulation and ab initio based multiscale modeling

First principles modeling of Ti alloys (Eur. Phys. J. Plus (2011))
Efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation
We propose an approach for the computationally efficient and quantitatively accurate prediction of solid-solution strengthening. It combines the 2-D Peierls-Nabarro model and a recently developed solid-solution strengthening model. Solid-solution strengthening is examined with Al-Mg and Al-Li as representative alloy systems, demonstrating a good agreement between theory and experiments within the temperature range in which the dislocation motion is overdamped. Through a parametric study, two guideline maps of the misfit parameters against (i) the critical resolved shear stress, tau0, at 0 K and (ii) the energy barrier, DEb, against dislocation motion in a solid solution with randomly distributed solute atoms are created. With these two guideline maps, tau0 at finite temperatures is predict
Acta Materialia 85 (2015) 53 Ma et al - [...]
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Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses
We identify and analyze general trends governing solid solution strengthening in binary alloys containing solutes across the Periodic table using quantum-mechanical calculations. Here we present calculations for the model system of Al binary solid solutions.
Ab initio compositional trends solid sol[...]
PDF-Dokument [711.2 KB]
Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties
Acta Materialia 70 (2014) 92-104
Ductility Mg ab initio mechanical.pdf
PDF-Dokument [4.6 MB]
Ab initio analysis of ductility in Mg and Mg-Y
Mechanisms responsible for the room-temperature ductility in Mg–Y alloys compared to pure Mg are investigated by transmission electron microscopy and density functional theory. Both methods show a s
PDF-Dokument [1.1 MB]
Thermodynamics of carbon solubility in ferrite and vacancy formation in cementite in strained pearlite calculated by ab initio modeling
In order to investigate the thermodynamic driving force for the experimentally observed accumulation of C in ferritic layers of severely plastically deformed pearlitic wires, the stabilities of C inte
Acta Mater 61 (2013) 1773-solute-C-in-pe[...]
PDF-Dokument [1.0 MB]
Ab initio identified design principles of solid-solution strengthening in Al
Solid-solution strengthening in six Al–X binary systems is investigated using first-principle methods. The volumetric mismatch parameter and the solubility enthalpy per solute were calculated. We de
PDF-Dokument [471.3 KB]
Elasticity of steels ab initio
Determining the Elasticity of Materials Employing Quantum-mechanical Approaches: From the Electronic Ground State to the Limits of Materials Stability
steel res 2011 ab initio elasticity.pdf
PDF-Dokument [1.1 MB]
Titanium alloy design, gum metal
Acta Materialia 55 (2007) 4475–4487 ab i[...]
PDF-Dokument [1.9 MB]
Combining quantum mechanical with continuum modeling
Methodological challenges in combining quantum mechanical and continuum approaches for materials science applications
PDF-Dokument [1.5 MB]
Mg alloy design
Acta Materialia 57 (2009) 69–76 ab initi[...]
PDF-Dokument [499.7 KB]
Ab initio and polycrystal homogenization
phys. stat. sol. (b) 245 (2008) 2630–263[...]
PDF-Dokument [585.7 KB]
phys. stat. sol. (b) 245 (2008) 2642–264[...]
PDF-Dokument [335.0 KB]
Chitin: Multiscale modeling based on ab initio
Adv. Mater. 2010, 22, 519–526 Multiscale[...]
PDF-Dokument [905.2 KB]
Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties
In this work we present a scale-bridging approach for modeling the integral elastic response of polycrystalline composite that is based on a multi-disciplinary combination of (i) parameter-free first-
PDF-Dokument [722.5 KB]
Bio-Calcite ab initio
Acta Biomater 6 (2010) 4506 Calcite ab i[...]
PDF-Dokument [1.4 MB]


Acta Mat. 2011, 59, p. 364