Related papers: Oxygen-dislocation interaction in titanium from fi…
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…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature…
Dislocation interactions at the crack nucleation site were investigated in near-alpha titanium alloy Ti-6242Si subjected to low cycle fatigue. Cyclic plastic strain in the alloy resulted in dislocation pile-ups in the primary alpha grains,…
Plastic flow in body-centered cubic (BCC) metals and dilute/concentrated alloys is governed by the motion of <111> screw dislocations, whose glide is often impeded by cross-kinks (jogs). While existing strengthening models typically treat…
The speed-stress relation for gliding edge dislocations was experimentally measured for the first time. The experimental system used, a two-dimensional plasma crystal, allowed observation of individual dislocations at the "atomistic" level…
We have used a full-potential linear muffin-tin orbital method to calculate the effects of oxygen impurities on the electronic structure of NiAl. Using the supercell method with a 16-atom supercell we have investigated the cases where an…
Dwell fatigue, the reduction in fatigue life experienced by titanium alloys due to holds at stresses as low as 60% of yield, has been implicated in several uncontained jet engine failures. Dislocation slip has long been observed to be an…
To understand how dislocations form ordered structures during the deformation of metals, we perform computer simulation studies of the dynamics and patterning of screw dislocations in two dimensions. The simulation is carried out using an…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
In general, the cross-slip of superdislocations (a/2<011>) from {111} planes to {001} planes has been frequently observed in superalloys, accompanied by the formation of an antiphase boundary (APB) and driven by thermal activation. However,…
The classical motion of gliding dislocation lines in slip planes of crystalline solid helium leads to plastic deformation even at temperatures far below the Debye temperature and can affect elastic properties. In this work we argue that the…
We present the results of large scale molecular dynamics simulations aimed at understanding the origins of high friction coefficients in pure metals, and their concomitant reduction in alloys and composites. We utilize a series of targeted…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
A novel model based on the Peierls framework of dislocations is developed. The new theory can deal with a dislocation spreading at more than one slip planes. As an example, we study dislocation cross-slip and constriction process of two fcc…
The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this letter. The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this…
Molecular static simulations have been performed to study the interaction between a single dislocation and a substitutional Al solute atom in a pure crystal of Ni. When the Al solute is situated at intermediate distance from the slip plane,…
Topologically secure spin configurations, such as skyrmions and bimerons, offer a compelling alternative to conventional magnetic domains, potentially enabling high-density, low-power spintronic devices. These pseudo-particles,…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…