相关论文: Continuum limits of atomistic energies allowing sm…

The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…

The validity of the linear elasticity theory is examined at the nanometer scale by investigating the vibrational properties of silver and gold nanoparticles whose diameters range from about 1.5 to 4 nm. Comparing the vibration modes…

We propose a model for thermo-elastic beams, consistent with the theory of linear three-dimensional thermo-elasticity and deduced by a suitable version of the Principle of Virtual Powers. Dimensional reduction is achieved by postulating…

In order to clarify common assumptions on the form of energy and momentum in elasticity, a generalized conservation format is proposed for finite elasticity, in which total energy and momentum are not specified a priori. Velocity, stress,…

By means of a variational approach we rigorously deduce three one-dimensional models for elastic ribbons from the theory of von K\'arm\'an plates, passing to the limit as the width of the plate goes to zero. The one-dimensional model found…

For two different scenarios regarding thin elastic structures, described by 2d-F\"oppl-von K\'arm\'an plate models, we obtain energy scaling laws. Firstly, assuming the reference geometry being that of a singular excess-cone, we obtain…

We give a complete and rigorous derivation of the mechanical energy for twisted 2D bilayer heterostructures without any approximation beyond the existence of an empirical many-body site energy. Our results apply to both the continuous and…

We show the existence of an energetic solution to a quasistatic evolutionary model of shape memory alloys. Elastic behavior of each material phase/variant is described by polyconvex energy density. Additionally, to every phase boundary,…

Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…

A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…

In this work we study a quasi-static evolution of thermo-visco-elastic model with homogeneous thermal expansion. We assume that material is subject to two kinds of mechanical deformations: elastic and inelastic. Inelastic deformation is…

The capillary forces exerted by liquid drops and bubbles on a soft solid are directly measured using molecular dynamics simulations. The force on the solid by the liquid near the contact line is not oriented along the liquid vapor interface…

Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…

We develop a 1D model of twin branching in shape memory alloys. The free energy of the branched microstructure comprises the interfacial and elastic strain energy contributions, both expressed in terms of the average twin spacing treated as…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

The mechanical response of naturally abundant amorphous solids such as gels, jammed grains, and biological tissues are not described by the conventional paradigm of broken symmetry that defines crystalline elasticity. In contrast, the…

The phase field crystal (PFC) approach extends the notion of phase field models by describing the topology of the microscopic structure of a crystalline material. One of the consequences is that local variation of the interatomic distance…

The term "long-range interactions" refers to electrostatic and magnetostatic potential energies between atoms and molecules with mutual distances ranging from a few tens to a few hundreds Bohr radii. The involved energies are much smaller…

In Part I of this two part series, we presented a multi-neighbor dependent contact model for adhesive elastic-plastic particles built upon the method of dimensionality reduction that is valid for the elastic and fully-plastic contact…

A thermodynamically related model is developed for describing elastic rubber-like behavior of amorphous and crystallizing polymers and demonstrated on example of simple extension. Both the “entropic” and “energetic”…