Related papers: Cluster interactions for fcc-based structures in t…
Using methods of statistical kinetic theory parametrized with first-principles interatomic interactions that include chemical and strain contributions, we investigated the kinetics of decomposition and microstructure formation in Al-Cu…
Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that have a detrimental impact of the mechanical properties of…
The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase…
A linked cluster expansion for the calculation of ground state observables of nuclei with realistic interactions has been developed. Using the V8' potential the ground state energy, density and momentum distribution of complex nuclei have…
Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…
We present computer simulations of concentrated solutions of unknotted nonconcatenated semiflexible ring polymers. Unlike in their flexible counterparts, shrinking involves a strong energetic penalty, favoring interpenetration and…
Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…
A semi-grand-canonical Monte Carlo algorithm is employed in conjunction with the bond fluctuation model to investigate the critical properties of an asymmetric binary (AB) polymer mixture. By applying the equal peak-weight criterion to the…
In the cluster expansion framework of Bose liquids we calculate analytical expressions of the two-body, three-body and four-body diagrams contributing to the g.s. energy of an infinite system of neutral alpha-particles at zero-temperature,…
One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative…
Magnesium (Mg) has the lowest density of all structural metals and has excellent potential for wide use in structural applications. While pure Mg has inferior mechanical properties; the addition of further elements at various concentrations…
We review some recent progress on applications of Cluster Expansions. We focus on a system of classical particles living in a continuous medium and interacting via a stable and tempered pair potential. We review the cluster expansion in…
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures.…
The excellent mechanical properties of the Ni-based superalloy IN718 mainly result from coherent $\gamma''$ precipitates. Due to a strongly anisotropic lattice misfit between the matrix and the precipitate phase, the particles exhibit…