相关论文: Numerical Simulation of The Mechanical Properties …
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…
Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…
The aim of this paper is to deal with multi-physics simulation of micro-electro-mechanical systems (MEMS) based on an advanced numerical methodology. MEMS are very small devices in which electric as well as mechanical and fluid phenomena…
We have characterized the frictional properties of nanostructured (ns) carbon films grown by Supersonic Cluster Beam Deposition (SCBD) via an Atomic Force-Friction Force Microscope (AFM-FFM). The experimental data are discussed on the basis…
The continuous displacement cluster variation method (CDCVM) has introduced local atomic displacements into the theoretical framework of the cluster variation method (CVM) by viewing an atom displaced from a Bravais lattice point as a…
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
The finite element method (FEM) is used to study the influence of porosity and pore shape on the elastic properties of model porous ceramics. The Young's modulus of each model was found to be practically independent of the solid Poisson's…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
In the last years, chiral effective field theory has been successfully developed for and applied to systems with few nucleons. Here, I present a new approach for ab initio calculations of nuclei that combines these precise and systematic…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a…
We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…
Atomic force microscopy (AFM) is a mechanical profiling technique that allows to image surfaces with atomic resolution. Recent progress in reducing the noise of this technique has led to a resolution level where previously undetectable…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…
An accurate description of elastic effects of coherent microstructures is necessary for the predictive modeling of microstructural evolution in many structural materials. To date, there has not been a demonstration on how continuum…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…