We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem. Phys ...
The effect of minute Cr additions on dendritic growth directions in Al-20 wt pct Zn alloy has been investigated. As first evidenced by Gonzales and Rappaz (Metall Mater Trans A 37:2797-2806, 2006) Al-Zn alloys exhibit a Dendrite Orientation Transition (DOT ...
We explore two methods for single-crystal growth of the theoretically proposed magnetic Weyl semimetals RAlGe (R = Pr, Ce), which prove that a floating-zone technique, being both crucible- and flux-free, is crucial to obtain perfectly stoichiometric RAlGe ...
The present contribution reviews the recent progress related to the influence of Icosahedral Short-Range Order (ISRO) and icosahedral Quasicrystals (i-QC) formation on the solidification of fcc alloys through minor solute element additions. From intensive ...
In the ongoing intense quest to increase the performance of perovskite solar cells, optimizing the morphology of perovskite material has become imperative to achieve high power conversion efficiencies. Despite the fact that nucleation plays a key role in c ...
Single crystal growth by chemical vapour transport has resulted samples with Fe1.35Ge stoichiometry. Structural study has shown that the large number of vacancies introduces an incommensuately modulated structure. The electrical resistivity is in the 200 m ...
We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...
Based on detailed EBSD analyses, Kurtuldu et al. (Acta Mater. 70:240-248, 2014) have explained the grain refinement of Au-12.5 wt pctCu-12.5 wt pctAg (yellow gold) by the addition of minute amounts of Ir in terms of icosahedral quasicrystal (iQC)-mediated ...
