Related papers: Cluster interactions for fcc-based structures in t…
We develop a systematic cluster expansion for dilute systems in the highly dilute phase. We first apply it to the calculation of the entropy of the K-satisfiability problem in the satisfiable phase. We derive a series expansion in the…
Recently, many experiments with cold atomic gases have been conducted from interest in the non-equilibrium dynamics of correlated quantum systems. Of these experiments, the mixing dynamics of fermion clusters motivates us to research…
The interaction between Mg edge basal dislocations and rod-shaped $\beta_1'$-MgZn$_2$ precipitates was studied by atomistic simulations using a new interatomic potential. The atomistic model was carefully built taking into account the…
A spin-1/2 Ising model, defined in the body centered cubic lattice, is used to describe some of the thermodynamic properties of Fe$_p$-Al$_q$ alloys, with $p+q=1$. The model assumes, besides the nearest-neighbor exchange coupling, the…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate…
High-temperature, high-dose, neutron irradiation of W results in the formation of Re-rich clusters at concentrations one order of magnitude lower than the thermodynamic solubility limit. These clusters may eventually transform into brittle…
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…
We study the Gierer-Meinhardt model of reaction-diffusion on a site-disordered square lattice. Let $p$ be the site occupation probability of the square lattice. For $p$ greater than a critical value $p_c$, the steady state consists of…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Phase transitions of fluid mixtures of the type introduced by Stillinger and Helfand are studied using a continuum version of the invaded cluster algorithm. Particles of the same species do not interact, but particles of different types…
We study the influence of short-range quantum correlations and classical spatial correlations on the phase diagram of the dissipative XYZ model by using a Gutzwiller Monte carlo method and a cluster Gutzwiller ansatz for the wave function.…
We review recent experimental and theoretical progress in understanding the microscopic details of clustering in light nuclei. We discuss recent experimental results on $\alpha$-conjugate systems, molecular structures in neutron-rich…
Mn-Ni-Si precipitates (MNSPs) are known to be responsible for irradiation-induced hardening and embrittlement in structural alloys used in nuclear reactors. Studies have shown that precipitation of the MNSPs in 9-Cr ferritic-martensitic…
Monolayer cluster growth in far-from-equilibrium systems is investigated by applying simulation and analytic techniques to minimal hard core particle (exclusion) models. The first model (I), for post-deposition coarsening dynamics, contains…
An atomic-scale model for silicate solutions is introduced for investigation of the nucleation process during zeolite synthesis in the absence of a structure directing agent. Monte Carlo schemes are developed to determine the equilibrium…
We propose a method based on cluster expansion to study the low activity/high temperature phase of a continuous particle system confined in a finite volume, interacting through a stable and finite range pair potential with negative minimum…
The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…
For alloy thermodynamics, we obtain unique, physical effective cluster interactions (ECI) from truncated cluster expansions (CE) via subspace-projection from a complete configurational Hilbert space; structures form a (sub)space spanned by…