5 Result(s)
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Article
Open AccessA rare-earth free magnesium alloy with improved intrinsic ductility
Metals are the backbone of manufacturing owing to their strength and formability. Compared to polymers they have high mass density. There is, however, one exception: magnesium. It has a density of only 1.7 g/cm3,...
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Article
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications
Multi-methodological approaches combining quantum-mechanical and/or atomistic simulations with continuum methods have become increasingly important when addressing multi-scale phenomena in computational materi...
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Article
Open AccessAtomistic calculations on interfaces: Bridging the length and time scales
Phase field simulations suitable to describe interfacial phenomena at the mesoscale require as input parameters accurate interfacial energies as well as the interface mobilities. However, this information is n...
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Article
Ab initio simulation of a tensile test in MoSi2 and WSi2
The tensile test in transition metal disilicides with C11b structure is simulated by ab initio electronic structure calculations using full potential linearized augmented plane wave method (FLAPW). Full relaxatio...
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Article
AB Initio Study of Changes in the Magnetism of Iron During the BCC-HCP Phase Transformation
The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximati...
