Related papers: Theoretical study of dislocation nucleation from s…
Linear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions, motivating a detailed study of nanoscale…
The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary conditions by using two models, the supercell method where…
Freezing is a fundamental physical phenomenon that has been studied over many decades; yet the role played by surfaces in determining nucleation has remained elusive. Here we report direct computational evidence of surface induced…
We reformulate the theory of polycrystalline plasticity, in externally driven, nonequilibrium situations, by writing equations of motion for the flow of energy and entropy associated with dislocations. Within this general framework, and…
Research in the field of Materials Science and Engineering focuses on the design, synthesis, properties, and performance of materials. An important class of materials that is widely investigated are crystalline materials, including metals…
Atomistic studies are carried out to investigate the formation and evolution of defects during nanoindentation of a gold crystal. The results in this theoretical study complement the experimental investigations [J. D. Kiely and J. E.…
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on…
Many systems in nature and the synthetic world involve ordered arrangements of units on two-dimensional surfaces. We review here the fundamental role payed by both the topology of the underlying surface and its detailed curvature. Topology…
Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum-mechanical theory of dislocation remains undiscovered for…
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…
Using large-scale atomistic simulations, dislocation mechanics in the presence of linear complexions are investigated in an Fe-Ni alloy, where the complexions appear as nanoparticle arrays along edge dislocation lines. When mechanical shear…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
Laser hardening of metals occurs under the influence of a shock wave, which changes the distribution and density of one-dimensional defects - dislocations. There is a relationship between the density of dislocations, the grain size and the…
We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
The nature of mechanically induced dislocations in SrTiO3 at low temperatures has been a disputed matter for a long time. Here we provide a systematic overview of the existing knowledge on dislocations in stoichiometric SrTiO3 complemented…
Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in…
Owing to their non-planar cores 1/2<111> screw dislocations govern the plastic deformation of BCC metals. Atomistic studies of the glide of these dislocations at 0 K have been performed using Bond Order Potentials for molybdenum and…
The transition from a nematic to an isotropic state in a self-closing spherical liquid crystal shell with tangential alignment is a stimulating phenomenon to investigate, as the topology dictates that the shell exhibits local isotropic…
We present results on a series of 2D atomistic computer simulations of amorphous systems subjected to simple shear in the athermal, quasistatic limit. The athermal quasistatic trajectories are shown to separate into smooth, reversible…