Related papers: A transferable nonorthogonal tight-binding model o…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
The comparison between observations of galaxy clusters thermo-dynamical properties and theoretical predictions suggests that non-gravitational heating needs to be added into the models. We implement an internally self-consistent heating…
The model of binding alpha-particles in nuclei is suggested. It is shown good (with the accuracy of 1-2%) description of the experimental binding energies in light and medium nuclear systems. Our preliminary calculations show enhancement of…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
In [Bonito et al., J. Comput. Phys. (2022)], a local discontinuous Galerkin method was proposed for approximating the large bending of prestrained plates, and in [Bonito et al., IMA J. Numer. Anal. (2023)] the numerical properties of this…
The Algebraic Cluster Model(ACM) is an interacting boson model that gives the relative motion of the cluster configurations in which all vibrational and rotational degrees of freedom are present from the outset. We schemed a solvable…
The thermodynamical model of visco-elastic deformable solids at finite strains is formulated in a fully Eulerian way in rates. Also effects of thermal expansion or buoyancy due to evolving mass density in a gravity field are covered. The…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
This work is motivated by discrete-to-continuum modeling of the mechanics of a graphene sheet, which is a single-atom thick macromolecule of carbon atoms covalently bonded to form a hexagonal lattice. The strong covalent bonding makes the…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We investigate the problem of dimension reduction for plates in nonlinear magnetoelasticity. The model features a mixed Eulerian-Lagrangian formulation, as magnetizations are defined on the deformed set in the actual space. We consider…
A mathematical model for an elastoplastic continuum subject to large strains is presented. The inelastic response is modeled within the frame of rate-dependent gradient plasticity for nonsimple materials. Heat diffuses through the continuum…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
We study a classical integrable (Neumann) model describing the motion of a particle on the sphere, subject to harmonic forces. We tackle the problem in the infinite dimensional limit by introducing a soft version in which the spherical…
In non-linear incompatible elasticity, the configurations are maps from a non-Euclidean body manifold into the ambient Euclidean space, $\mathbb{R}^k$. We prove the $\Gamma$-convergence of elastic energies for configurations of a converging…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…