相关论文: Dislocation interaction with C in alpha-Fe: a comp…

We present a Discrete Element Method algorithm for the simulation of elastic fibers in frictional contacts. The fibers are modeled as chains of cylindrical segments connected to each other by springs taking into account elongation, bending…

Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…

The interaction of two screw dislocations in smectic-A liquid crystals is treated using an anharmonic correction to the elastic energy density. In the present contribution the elastic energy and the force between two screw dislocations is…

The dislocation core field, which comes in addition to the Volterra elastic field, is studied for the <111> screw dislocation in alpha-iron. This core field, evidenced and characterized using ab initio calculations, corresponds to a biaxial…

The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…

We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…

We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.

An extended elastic eigenvector approach had earlier been developed to interpret ab-initio calculations of adatom interactions. It shows oscillating interactions as well as trio- and quarto (multisite) terms within clusters. It is now…

Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…

Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…

Dislocations are the primary carriers of plasticity in metallic material. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe…

An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…

A plastic crack model for smectic A liquid crystals under longitudinal shear is suggested. The solution of screw dislocation in smectic A is the key in which the correct result is just obtained by overcoming a longstanding puzzle [19]. We…

The interaction between carbon and screw dislocations in tungsten is investigated using ab initio calculations. The presence of carbon atoms in the vicinity of the dislocation induces a reconstruction, with the dislocation relaxing to a…

The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…

We observed elastic collisions between laser-cooled fermionic lithium atoms and calcium ions at the energy range from 100 mK to 3 K. Lithium atoms in an optical-dipole trap were transported to the center of the ion trap using an optical…

This paper focuses on the connections between four stochastic and deterministic models for the motion of straight screw dislocations. Starting from a description of screw dislocation motion as interacting random walks on a lattice, we prove…

We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…

A consistent, small scale description of plastic motion in a crystalline solid is presented based on a phase field description. By allowing for independent mass motion given by the phase field, and lattice distortion, the solid can remain…

The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…