The location of atomic hydrogen in an edge-dislocated BCC Fe

被引：19

作者：

Gesari, S

Irigoyen, B

Juan, A

机构：

[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Argentina

[2] Cornell Univ, Baker Lab, Dept Chem, Ithaca, NY 14853 USA

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 1998年 / 31卷 / 17期

关键词：

D O I：

10.1088/0022-3727/31/17/016

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The semi-empirical atom superposition and electron delocalization molecular orbital theory was used to study the interaction of hydrogen with BCC Fe. Calculations were performed using the Fees cluster. We have simulated both the adsorption on ((1) over bar 12) and (110) faces and the absorption of hydrogen in an edge dislocation. This dislocation was formed on the (110) plane in the [111] slip direction. The results indicate that the H-Fe interaction is stronger near the centre of the dislocation. That eccentric position for hydrogen is 0.97 eV more stable than the gas phase.

引用

页码：2179 / 2183

页数：5

共 31 条

[1] DERIVATION OF EXTENDED HUCKEL METHOD WITH CORRECTIONS - ONE ELECTRON MOLECULAR-ORBITAL THEORY FOR ENERGY-LEVEL AND STRUCTURE DETERMINATIONS [J].