𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Energies of defects in ordered alloys: dislocation core energies in NiAl

✍ Scribed by R. Schroll; M.W. Finnis; P. Gumbsch

Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
270 KB
Volume
46
Category
Article
ISSN
1359-6454

No coin nor oath required. For personal study only.

✦ Synopsis

AbstractÐWe present a new method for the calculation of the excess energies of line and planar defects in ordered alloys, which reconciles the macroscopic thermodynamic concept of a Gibbsian excess energy with the results of total energy calculations on the atomic scale. The method is applied here to the calculation of dislocation line energies in NiAl using an embedded atom model. On the basis of our results we discuss the energetics of various dislocation dissociation reactions.

πŸ“œ SIMILAR VOLUMES

The energy of order in alloys
The energy of order in alloys
✍ Mitsuo Shimoji πŸ“‚ Article πŸ“… 1960 πŸ› Elsevier Science 🌐 English βš– 817 KB
The effect of platinum on defect formati
The effect of platinum on defect formation energies in Ξ²-NiAl
✍ K.A. Marino; E.A. Carter πŸ“‚ Article πŸ“… 2008 πŸ› Elsevier Science 🌐 English βš– 667 KB

First-principles density functional theory is used to examine the effect of Pt on point defects and defect clusters in NiAl. It is found that Pt promotes the formation of Ni and Al vacancies and Ni and Al antisite atoms. Defect clusters that are minima in postulated Ni diffusion mechanisms in NiAl a