Related papers: The importance of intermediate range order in sili…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
We report a kinetic Monte Carlo modeling study of nanocrystal layer sintering. Features that are of interest for the dynamics of the layer as a whole, especially the morphology of the evolving structure, are considered. It is found that the…
Nematicity is ubiquitous in electronic phases of high transition temperature superconductors, particularly in iron-based superconductors (IBSCs). Order parameter that characterizes the nematic phase has been investigated in momentum space,…
We implement a standard Monte Carlo algorithm to study the slow, equilibrium dynamics of a silica melt in a wide temperature regime, from 6100 K down to 2750 K. We find that the average dynamical behaviour of the system is in quantitative…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
In this study, we reanalyze the magnetic interactions in the Kitaev spin liquid candidate materials Na$_2$IrO$_3$, $\alpha$-RuCl$_3$, and $\alpha$-Li$_2$IrO$_3$ using nonperturbative exact diagonalization methods. These methods are more…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
We present molecular simulation data for viscosity, self-diffusivity, and the local structural ordering of (i) a hard-sphere fluid and (ii) a square-well fluid with short-range attractions. The latter fluid exhibits a region of dynamic…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
$\alpha$-RuCl$_3$ has attracted significant attention as a prime candidate for the spin-1/2 Kitaev spin liquid in two-dimensional honeycomb lattices. Although its ground state is magnetically ordered, the order is suppressed under a…
By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
Galaxy clusters exhibit regular scaling relations among their bulk properties. These relations establish vital links between halo mass and cluster observables. Precision cosmology studies that depend on these links benefit from a better…
Context: Distant trans-Neptunian objects are subject to planetary perturbations and galactic tides. The former decrease with the distance, while the latter increase. In the intermediate regime where they have the same order of magnitude…
A well-balanced second-order finite volume scheme is proposed and analyzed for a 2 X 2 system of non-linear partial differential equations which describes the dynamics of growing sandpiles created by a vertical source on a flat, bounded…
In the context of self-assembly, where complex structures can be assembled from smaller units, it is desirable to devise strategies towards disassembly and reassembly processes that reuse the constituent parts. A non-reciprocal multifarious…
Under various conditions of the growth process, when the presumably unconventional superconductor Sr$_2$RuO$_4$ (SRO) contains micro-inclusions of Ru metal, the superconducting critical temperature increases significantly. An STEM study…