相关论文: Lattice Stability for Atomistic Chains Modeled by …

The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…

We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…

We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…

Elastoplastic lattice models for the response of solids to deformation typically incorporate structure only implicitly via a local yield strain that is assigned to each site. However, the local yield strain can change in response to a…

We examine the atomistic scale dependence of material's resistance-to-failure by numerical simulations and analytical analysis in electrical analogs of brittle crystals. We show that fracture toughness depends on the lattice geometry in a…

We consider the lattice dynamics in the harmonic approximation for We consider the lattice dynamics in the harmonic approximation for a simple hypercubic lattice with arbitrary unit cell. The initial data are random according to a…

Fracture toughness is the material property characterizing resistance to failure. Predicting its value from the solid structure at the atomistic scale remains elusive, even in the simplest situations of brittle fracture. We report here…

We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…

The harmonic Frenkel-Kontorova model is used to illustrate with an exactly solvable example a general technique of mapping a coherently strained epitaxial system with continuous atomic displacements onto a lattice gas model (LGM) with only…

The dispersion relation of ultracold atoms in variably shaped optical lattices can be tuned to resemble that of a relativistic particle, i.e. be linear instead of the usual nonrelativistic quadratic dispersion relation of a free atom. Cold…

A controversy exists among literature reports of constraints on elastic constants. In particular, it has been reported that embedded atom method (EAM) potentials generally impose three constraints on elastic constants of crystals that are…

Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…

Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…

In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…

We develop a model for an anti-plane crack defect posed on a square lattice under an interatomic pair-potential with nearest-neighbour interactions. In particular, we establish existence, local uniqueness and stability of solutions for…

The native structures of proteins, except for notable exceptions of intrinsically disordered proteins, in general take their most stable conformation in the physiological condition to maintain their structural framework so that their…

We compare the macroscopic and the local plastic behavior of a model amorphous solid based on two radically different numerical descriptions. On the one hand, we simulate glass samples by atomistic simulations. On the other, we implement a…

We present a procedure to map the constitutive laws of elasticity (both in the linear and nonlinear regime) onto a discrete atomic lattice and we apply the resulting elastic lattice model to investigate the strain field within an embedded…

Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…

We study the stability of explicit one-step integration schemes for the linear finite element approximation of linear parabolic equations. The derived bound on the largest permissible time step is tight for any mesh and any diffusion matrix…