Papers by Keyword: Migration Energy

Abstract: In the work we propose a method for determining of the formation energy of bivacancy using molecular dynamics method. The key moment of the method for determining of the formation energy of bivacancy is the use of the value ζ, the minimum work that must be spent to remove one atom to infinity from the kink in the monatomic step on the surface of the crystal, calculated indirectly through the experimental data on the formation energy of the vacancy and the sublimation energy. The energy of migration of bivacancy in the work was determined from the temperature dependence of the diffusion coefficient when one bivacancy was introduced into the calculation block.

Abstract: In this paper, we present ab-initio study on the energy configurations, minimum energy path (MEP), and migration energy of neutral indium atom during diffusion in silicon crystal. From the ab-initio calculation of electronic structure, we could figure out the transient atomistic configurations during the indium diffusion in silicon. We found that the lowest-energy structure (Ins + Sii Td) consists of indium sitting on a substitutional site for stabilizing a silicon self-interstitial in a nearby tetrahedral position. The second lowest-energy structure was found to be Ini Td, the interstitial indium at the tetrahedral position. We employed the climbing image nudged elastic band (CINEB) method for estimating the MEP between the two local energy minima and the migration energy of the neutral indium, and obtained the MEP of 0.79 eV.

Abstract: Ferromagnetic L10 ordered alloys are extensively studied nowadays as good candidates for high density magnetic storage media due to their high magnetic anisotropy, related to their chemical order anisotropy. Epitaxial thin bilayers NiPt/FePt/MgO(001) have been grown at 700 K and annealed at 800 K and 900 K. At 800 K, the L10 long-range order increases without measurable interdiffusion. At 900 K, the interdiffusion takes place without destroying the L10 long-range order. This surprising observation can be explained by different diffusion mechanisms that are energetically compared using molecular dynamics simulations in CoPt in the second moment tight binding approximation. In addition, the frequencies of the normal modes of vibration have been measured in FePd, CoPt and FePt single crystals using inelastic neutron scattering. The measurements were performed in the L10 ordered structure at 300 K. From a Born-von Karman fit, we have calculated the phonon densities of states. The migration energies in the 3 systems have been estimated using the model developed by Schober et al. (1981). The phonon densities of states have also been used to calculate several thermodynamic quantities as the vibration entropy and the Debye temperature.

Abstract: Creep experiments were conducted on Cu-8.5at.% Al alloy in the intermediate temperature range from 673 to 873K, corresponding to 0.46-0.72 Tm where Tm is the absolute melting temperature. The present analysis reveals the presence of two distinct deformation regions (climb and viscous glide) in the plot of log ε vs. log σ. The implications of these results on the transition from powerlaw to exponential creep regime are examined. The results indicated that the rate controlling mechanism for creep is the obstacle-controlled dislocation glide. A phenomenological model is proposed which assumes that cell boundaries with sub-grains act as sources and obstacles to gliding dislocations.