✦ LIBER ✦

Ab initio calculations of vacancy interactions with solute atoms in bcc Fe

✍ Scribed by E. Vincent; C.S. Becquart; C. Domain

Publisher: Elsevier Science
Year: 2005
Tongue: English
Weight: 255 KB
Volume: 228
Category: Article
ISSN: 0168-583X
DOI: 10.1016/j.nimb.2004.10.035

No coin nor oath required. For personal study only.

✦ Synopsis

Solute Cu plays a major role in the embrittlement of reactor pressure vessel (RPV) steels under radiation. In RPV steels and dilute FeCu alloys, the tomographic atom probe has revealed the formation of Cu atmospheres under neutron flux. More recently the role of other solutes such as Ni, Mn and Si which are also within the atmospheres has been put forward. It is thus very important to characterise the interactions of these solutes with radiation-induced point defects in order to understand the elementary mechanisms behind the formation of these atmospheres. We have investigated by ab initio calculations based on the density functional theory the interactions of point defects in dilute FeX alloys (X=Cu, Mn, Ni or Si). The structure of X-vacancy complexes has been determined, as well as their binding energies. Their relative stability is discussed and compared to experimental results obtained with model alloys.

📜 SIMILAR VOLUMES

Interaction of molecular SiS with silver

Interaction of molecular SiS with silver atoms in an argon matrix: IR spectrum and ab initio rationalization

✍ Ralf Köppe; Hansgeorg Schnöckel; Claude Jouany; Florent Xavier Gadea; Jean Claud 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB

## Abstract Co‐condensation of silver atoms and SiS in an argon matrix leads to the formation of Ag(SiS). The IR spectrum can be interpreted in two different ways: Isotopic shifts (^28^Si/^29^Si, ^28^Si/^30^Si, ^32^S/^34^S) imply a side‐on coordination of SiS to silver. On the other hand, the SiS

Interaction of neutral and zwitterionic

Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations

✍ Francoise Rogalewicz; Gilles Ohanessian; Nohad Gresh 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 310 KB 👁 2 views

The electronic structure of small metall

The electronic structure of small metallic clusters. Part III. AB initio calculations of the interaction of atomic hydrogen with small Lin (n = 3, 4, 5) clusters

✍ Piercarlo Fantucci; Gianfranco Pacchioni; Jaime Fernandez-Rico 📂 Article 📅 1981 🏛 Elsevier Science ⚖ 465 KB

On the hydrogen atom transfer in the rea

On the hydrogen atom transfer in the reaction of O−, with H20. Ab initio calculations of the potential energy along two reaction paths

✍ S.J. Knak Jensen; U.K. Klaning 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 394 KB

The geometry corresponding to the minimum potential energy of an O-, H,O cluster is calculated at the second order Moller-Plesset approximation level as a function of the O-O-distanze (path 1) and H-O-distance (path 2). Along path 1 the oxygen atoms are inequivalent for O-O distances larger than 2 A

Vibrational frequency shifts of diatomic

Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

✍ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 558 KB

Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr