Role of initial stage nitridation on the mechanical properties of an α-Fe(100) nanofilm in NH₃

Abstract

Nitrogen is one of the most significant foreign interstitial elements into Fe. The initial stage nitridation could dramatically influence mechanical property of steel especially for micro to nanoscale applications but...

Initial stage of carbonization of iron during hydrocarbons dissociation: a molecular dynamics study

“…As nanomaterials become more widely used, researchers are aware of the importance of the initial stage of a reaction mechanism at the atomic scale, which determines its potential performance. [19][20][21] At present, density functional theory calculations have explained the microscopic process and mechanism of carbon-containing reactions to a certain extent, but most of these studies focus only on the adsorption and dissociation of carbon-containing components on metal surfaces, and are usually based on artificial hypothetical reaction paths, and cannot explore subsequent laws of motion of atoms. [22][23][24] Ab initio calculations provide superior descriptions of interactions and energies, but the computational cost is too high for something like carbide corrosion, which requires tracking of the structural evolution of thousands of atoms on the nanosecond scale.…”

Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation

“…The related atomistic scale mechanism and kinetics of carbonization play an influential role on the property of steel, while these are difficult to be detected by experimental facilities such as X-ray diffraction, scanning electron microscopy and transmission electron microscopy [2,3]. In addition, due to the increasing use of nanoscale materials and components, the mechanism of initial stage reaction occurring within atomistic scale determines their future performance [4][5][6]. In the field of nanoscale behaviors analysis, molecular dynamics (MD) simulation shows its superiority and well application.…”

Identification of Above-Threshold Ionization by Imaging Photoelectrons from Ammonia Molecules in an Intense Femtosecond Laser Field

“…[44,49,50] In addition, an ammonia molecule is an essential molecular system in chemistry and atmosphere, and involved in many important reaction processes. [41,51,52] Thus, the detailed studies on the ionization properties for ammonia molecules and the corresponding manipulation would facilitate the ultrafast measurement of related chemical reactions.…”