Related papers: General segregation and chemical ordering in bimet…
We propose new measures of localization and cooperativity for the analysis of atomic rearrangements. We show that for both clusters and bulk material cooperative rearrangements usually have significantly lower barriers than uncooperative…
With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible…
In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate structures of a 2D lattice model of binary packing, we find…
It has previously been proven that finding the globally minimum energy configuration of an atomic cluster belongs in the class of NP-hard problems. However, this proof is limited only to homonuclear clusters. This paper presents a new proof…
The metal content of clusters of galaxies and its relation to their stellar content is revisited making use of a cluster sample for which all four basic parameters are homogeneously measured within consistent radii, namely core-excised…
The sensitive dependence of the cluster ion dissociation behavior on the elastic response of the target metal is experimentally demonstrated. Five types of metal are bombarded with cluster ions consisting of thousands of argon atoms at an…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
We present a review of recent works on clustering phenomena in unstable nuclei studied by antisymmetrized molecular dynamics (AMD). The AMD studies in these decades have uncovered novel types of clustering phenomena brought about by the…
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, closed packed 2D…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…
The nature of the "forbidden" local- and long-range polar order in nominally nonpolar paraelectric phases of ferroelectric materials has been an open question since the discovery of ferroelectricity in oxide perovskites (ABO3). A currently…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…
Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n<=50, stationary equilibrium is achieved in 100 ns in the…
The recent advent of cutting-edge experimental techniques allows for a precise synthesis of monodisperse subnanometer metal clusters composed by just a few atoms, and opens new possibilities for subnanometer science. The decoration of…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…