Related papers: Stability mechanism of cuboctahedral clusters in U…
TbFe$_{2}$D$_{4.2}$ deuteride crystallizes in a monoclinic structure ($Pc$ space group) with deuterium inserted into 13 [Tb$_{2}$Fe$_{2}$] and 5 [TbFe$_{3}$] tetrahedral interstitial sites. Its structural evolution versus temperature has…
At the atomic scale, uranium-plutonium mixed oxides (U,Pu)O_2 are characterized by cationic chemical disorder, which entails that U and Pu cations are randomly distributed on the cation sublattice. In the present work, we study the impact…
Recent work on the dynamics of a crystal surface [T.Frisch and A.Verga, Phys. Rev. Lett. 96, 166104 (2006)] has focused the attention on the conserved Kuramoto-Sivashinsky (CKS) equation: \partial_t u = -\partial_{xx}(u+u_{xx}+u_x^2), which…
Neutron scattering studies on powder and single crystals have provided new evidences for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic…
M. Kruskal showed that each nearly-periodic dynamical system admits a formal $U(1)$ symmetry, generated by the so-called roto-rate. We prove that such systems also admit nearly-invariant manifolds of each order, near which rapid…
A key challenge in multiphase flow through porous media is to understand and predict the conditions under which trapped fluid clusters become mobilized. Here, we investigate the stability of such clusters in two-phase flow and present a…
This Article presents a nonequilibrium thermodynamic theory for the mean-field precipitation, aggregation and pattern formation of colloidal clusters. A variable gradient energy coefficient and the arrest of particle diffusion upon…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
Steady structures originating from dynamic self-assembly have begun to show their advantages in new generation materials, and pose challenges to equilibrium self-assembly. In view of the important role of confinement in self-assembly, here,…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
Towards a resolution of the longstanding controversy regarding the existence of Cu-Li intermetallic compounds, we extensively investigate the phase stability of Cu-Li intermetallics with various possible stoichiometries at zero temperature…
Dissociation and fission of small neutral, singly and doubly charged strontium clusters are studied by means of ab initio density functional theory methods and high-resolution time-of-flight mass spectrometry. Magic numbers for small…
Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…
We use molecular simulation to study the structural and dynamic properties of glassy nanoclusters formed both through the direct condensation of the vapor below the glass transition temperature, without the presence of a substrate, and…
Generic inhomogeneous steady states in an asymmetric exclusion process on a ring with a pair of point bottlenecks are studied. We show that, due to an underlying universal feature, measurements of coarse-grained steady-state densities in…
Since the discovery of molecular resonances in $^{12}$C+$^{12}$C in the early sixties a great deal of research work has been undertaken to study alpha-clustering. Our knowledge on physics of nuclear molecules has increased considerably and…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…