相关论文: On Stress-Strain Responses and Young's Moduli of S…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
Deformation heterogeneities within microstructures of polycrystalline shape memory alloys (SMAs) during superelastic stressing are studied using both experiments and simulations. In situ X-ray diffraction, specifically the far-field high…
We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…
Diffraction-based stress analysis of textured materials depends on understanding their elastic heterogeneity and its influence on microscopic strain distributions, which is generally done by using simplifying assumptions for crystallite…
3D printing technology offers the possibility of producing synthetic samples with accurately defined microstructures. As indicated by effective medium theory (EMT), the shapes, orientations, and sizes of voids significantly affect the…
Within the framework of the displacement-based Virtual Element Method (VEM) for plane elasticity a significant problem is represented by an accurate evaluation of the stress field. In particular, in the classical VEM formulation, a suitable…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Combined high-energy X-ray diffraction microscopy (HEDM) and crystal plasticity finite element (CPFE) modeling studies have emerged as a preferred paradigm to shed insight into the evolution of elasticity and plasticity at the intragrain…
In this paper, we did a systematic comparative study on the accuracy of two computational methods of elastic constants combined with the density functional theory (DFT), the stress-strain method and the energy-strain method. We took metal…
We present an extensive set of simulation results for the stress relaxation in equilibrium and step-strained bead-spring polymer melts. The data allow us to explore the chain dynamics and the shear relaxation modulus, $G(t)$, into the…
To understand cell migration, it is crucial to gain knowledge on how cells exert and integrate forces on/from their environment. A quantity of prime interest for biophysicists interested in cell movements modeling is the intracellular…
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…
If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the Conformational Equilibrium Distribution (CED) of the model…
We have created a flat piling of disks in a numerical experiment using the Distinct Element Method (DEM) by depositing them under gravity. In the resulting pile, we then measured increments in stress and strain that were associated with a…
Stress, or pressure, is a central quantity in engineering and remains vital in molecular modelling. However, the commonly used virial stress tensor is invalid for an inhomogeneous fluid, which is essential in fluid dynamics and…
The onset of nonlinear effects in metals, such as plasticity and damage, is strongly influenced by the heterogeneous stress distribution at the grain level. This work is devoted to studying the local stress distribution of shear stresses…
A combined experimental and numerical study on the variation of the elastic properties of defective single-crystal diamond is presented for the first time, by comparing nano-indentation measurements on MeV-ion-implanted samples with…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
The contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These interfacial tensions are related to the nanoscale…