✦ LIBER ✦

Influence of carbon, nitrogen and oxygen impurities on the ductility and electronic properties of fcc iridium: First-principles study

✍ Scribed by V.V. Bannikov; I.R. Shein; A.L. Ivanovskii

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 861 KB
Volume: 149
Category: Article
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2009.07.015

No coin nor oath required. For personal study only.

✦ Synopsis

Unusual changes in mechanical and electronic properties of fcc Ir in the presence of light sp elements (carbon, nitrogen and oxygen) as interstitial impurities have been predicted. By means of the ab initio calculations we found that, in contrast to the majority of other d metals, the ductility of iridium increases in the presence of the above impurities simultaneously with its ''metallization'' -owing to appreciable growth of the near-Fermi density of states.

📜 SIMILAR VOLUMES

First-principles study on the relaxed st

First-principles study on the relaxed structures and electronic properties of Fe nanowires

✍ Su-Fang Wang; Yan Zhang; Jian-Min Zhang; Vincent Ji 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 774 KB

First-principles study on the structural

First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption

✍ A.Z. AlZahrani 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 354 KB

First-principles study on the electronic

First-principles study on the electronic and optical properties of SnxGe1 − x

✍ Gang Wang; Song Wu; Z.H. Geng; S.Y. Wang; Liang-Yao Chen; Yu Jia 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 437 KB

The relationship between adsorption ener

The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study

✍ Gui-Chang Wang; Jun Li; Xiu-Fang Xu; Rui-Fang Li; Junji Nakamura 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 122 KB

## Abstract A theoretical study of CH~3~ adsorbed on the (111) surface of some transition and noble metal surfaces M (M = Cu, Ni, Rh, Pt, Pd, Ag, Au) and on the Fe(100) is presented. We find that the hollow site is preferred more than the top one for Fe, Ni, Rh, and Cu, but it is the other way for

First-principles study on the structural

First-principles study on the structural, cohesive and electronic properties of rhombohedral Mo2B5 as compared with hexagonal MoB2

✍ I.R. Shein; K.I. Shein; A.L. Ivanovskii 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 774 KB

First-principles study on the structural

First-principles study on the structural and electronic properties of LiB and its hydrides (Li2BnHn, n=5, 8, 12, LiBH4)

✍ Wang Haiping; Ge Fangfang; Wang Xuemin; Lu Tiecheng; Wu Weidong 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 299 KB