Related papers: Intermediate range chemical ordering of cations in…
Simplicity in chemical composition does not always translate into simplicity in the structures and dynamics of liquids and solids. Some elementary liquid metals, such as gallium, show unusual behaviors in thermodynamic and transport…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
The neutralization of low energy Na$^+$ and Li$^+$ ions scattered from Au nanoclusters formed by deposition onto oxide surfaces decreases as the cluster size increases. An explanation for this behavior is provided here, which is based on…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…
A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 33 to 177 ions) are considered in order to deal with the…
Fluctuations between charged and neutral kaons measured by the ALICE Collaboration in Pb-Pb collisions at the LHC exceed conventional explanations. Previously it was shown that if the scalar condensate is accompanied by an electrically…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
To obtain comprehensive performance, heavy elements were added into superalloys for solid solution hardening. In this article, it is found by scanning transmission electron microscope observation that rather than distribute randomly…
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the…
Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and results…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
The available sites for ions in a typical disordered ionic conductor are determined. For this purpose we devised a straightforward algorithm which via cluster analysis identifies these sites from long time ionic trajectories below the glass…
The conventional wisdom is that liquids are completely disordered and lack non-trivial structure beyond nearest-neighbor distances. Recent observations have upended this view and demonstrated that the microstructure in liquids is…
A mixture of light and heavy spin-polarized fermionic atoms in an optical lattice is considered. Tunneling of the heavy atoms is neglected such that they are only subject to thermal fluctuations. This results in a complex interplay between…
We investigate the possibility and implications of interlayer coherence in electrically isolated superconducting bilayers. We find that in a mean-field approximation bilayers can have superconducting and excitonic order simultaneously if…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…
Two-dimensional ionic liquids with single site anion and cation-neutral dimer are studied by computer simulations and integral equation techniques, with the aim of characterizing differences with single site anion-cation mixtures, and also…
This paper presents a new highly stable periodic approximant to the Al-based F-type icosahedral quasicrystals, i-Al-Pd-TM (TM=transition metals). The structure of this intermetallic Al-Pd-Cr-Fe compound is determined ab initio using…