Related papers: The importance of intermediate range order in sili…
The supercritical state is currently viewed as uniform and homogeneous on the pressure-temperature phase diagram in terms of physical properties. Here, we study structural properties of the supercritical carbon dioxide, and discover the…
We study the classical version of the 120-degree model. This is an attractive nearest-neighbor system in three dimensions with XY (rotor) spins and interaction such that only a particular projection of the spins gets coupled in each…
The nonstoichiometric NaxCoO2 system exhibits extraordinary physical properties that correlate with temperature and Na concentration in its layered lattice without evident long-range structure modification when conventional crystallographic…
Two-dimensional melting is one of the most fascinating and poorly understood phase transitions in nature. Theoretical investigations often point to a two-step melting scenario involving unbinding of topological defects at two distinct…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
Strong dynamical scaling violations exist in quenched two-dimensional systems with vector O(3) order parameters. These systems support non-singular topologically stable configurations (skyrmions). By tuning the stability of isolated…
Predictive simulations of complex systems are essential for applications ranging from weather forecasting to drug design. The veracity of these predictions hinges on their capacity to capture the effective system dynamics. Massively…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Coupled transitions between distinct ordered phases are important aspects behind the rich phase complexity of correlated oxides that hinders our understanding of the underlying phenomena. For this reason, fundamental control over complex…
Computer simulations of simple model systems for liquid crystals are briefly reviewed, with special emphasis on systems of ellipsoids. First, we give an overview over some of the most commonly studied systems (ellipsoids, Gay-Berne…
The quasi 2D electron system (q2DES) that forms at the interface between LaAlO3 and SrTiO3 has attracted much attention from the oxide electronics community. One of its hallmark features is the existence of a critical LaAlO3 thickness of 4…
The correlation between local structure and the propensity for structural rearrangements has been widely investigated in glass forming liquids and glasses. In this paper we use the excess two-body entropy $S_2$ and tetrahedrality $\n_{tet}$…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…
The spatial structure of the cell is highly organized at all levels: from small complexes and assemblies, to local nano- and micro-clusters, to global, micrometer scales across and between cells. We suggest that this multiscale spatial cell…
We study the dynamic behaviour of concentrated colloidal hard spheres using Time Resolved Correlation, a light scattering technique that can detect the slow evolution of the dynamics in out-of-equilibrium systems. Surprisingly, equilibrium…
A precursory dynamics, motivated by the analysis of recent experiments on solid-on-solid friction, is introduced in a continuous cellular automaton that mimics the essential physical contents of earthquake source processes. The resulting…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…