Publications (16)
Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides
P. Dey, R. Nazarov, B. Dutta +6
Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge abou…
Growth rate and EBSD texture analysis of nitrogen doped diamond films
T. Liu, D. Raabe
Chemical-Vapor-Deposition (CVD) diamond films were prepared using a variation of nitrogen addition into the gas source admixture by a direct current CVD method. The influence of ni…
Ab-initio simulation and experimental validation of beta-titanium alloys
D. Raabe, B. Sander, M. Friak +2
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation metho…
Effect of aspect ratio on transverse diffusive broadening: A lattice Boltzmann study
S. G. Ayodele, F. varnik, D. Raabe
We study scaling laws characterizing the inter-diffusive zone between two miscible fluids flowing side by side in a Y-shape laminar micromixer using the lattice Boltzmann method. T…
Atomic scale analysis of grain boundary deuteride growth front in Zircaloy-4
A. J. Breen, I. Mouton, W. Lu +11
Zircaloy-4 (Zr-1.5%Sn-0.2%Fe-0.1%Cr wt. %) was electrochemically charged with deuterium to create deuterides and subsequently analysed with atom probe tomography and scanning trans…
Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses
V. Chikkadi, S. Mandal, B. Nienhuis +3
Spatial correlations of microscopic fluctuations are investigated via real-space experiments and computer simulations of colloidal glasses under steady shear. It is shown that whil…
Chemical gradients across phase boundaries between martensite and austenite in steel studied by atom probe tomography and simulation
O. Dmitrieva, D. Ponge, G. Inden +4
Partitioning at phase boundaries of complex steels is important for their properties. We present atom probe tomography results across martensite / austenite interfaces in a precipi…
Sustainable steel through hydrogen plasma reduction of iron ore: process, kinetics, microstructure, chemistry
I. R. Souza Filho, Y. Ma, M. Kulse +4
Fe- and steelmaking is the largest single industrial CO2 emitter, accounting for 6.5% of all CO2 emissions on the planet. This fact challenges the current technologies to achieve c…
Multiple reentrant glass transitions in confined hard-sphere glasses
S. Mandal, S. Lang, M. Gross +4
Glass forming liquids exhibit a rich phenomenology upon confinement. This is often related to the effects arising from wall-fluid interactions. Here we focus on the interesting lim…
Viscous coalescence of droplets: a Lattice Boltzmann study
M. Gross, D. Raabe, I. Steinbach +1
The coalescence of two resting liquid droplets in a saturated vapor phase is investigated by Lattice Boltzmann simulations in two and three dimensions. We find that, in the viscous…
Crystallinity and Crystallographic Texture in Isotactic Polypropylene during Deformation and Heating
J. Jia, D. Raabe
The development of the crystallinity and of the crystallographic orientation of isotactic polypropylene (iPP) during rolling deformation and subsequent heat treatment is studied. T…
Shear flow controlled mode selection in a nonlinear autocatalytic medium
S. G. Ayodele, D. Raabe, F. Varnik
The effect of shear flow on mode selection and the length scale of patterns formed in a nonlinear auto-catalytic reaction-diffusion model is investigated. We predict analytically t…
Coarse-grained cellular automaton simulation of spherulite growth during polymer crystallization
D. Raabe
The work introduces a 3D cellular automaton model for the spatial and crystallographic prediction of spherulite growth phenomena in polymers at the mesoscopic scale. The automaton…
Nanoscale austenite reversion through partitioning, segregation, and kinetic freezing: Example of a ductile 2 GPa Fe-Cr-C steel
L. Yuan, D. Ponge, J. Wittig +3
Austenite reversion during tempering of a Fe-13.6Cr-0.44C (wt.%) martensite results in an ultrahigh strength ferritic stainless steel with excellent ductility. The austenite revers…
Element-Resolved Corrosion Analysis of Stainless-Type Glass-Forming Steels
M. J. Duarte, J. Klemm, S. O. Klemm +11
Ultrathin passive films effectively prevent the chemical attack of stainless steel grades in corrosive environments; their stability critically depends on the interplay between str…
Lattice Boltzmann study of pattern formation in reaction-diffusion systems
S. G. Ayodele, F. Varnik, D. Raabe
Pattern formation in reaction-diffusion systems is of great importance in surface micro-patterning [Grzybowski et al. Soft Matter. 1, 114 (2005)], self-organization of cellular mic…