TITLE

ENERGETIC STUDIES ON DIFFERENT TiAlN CRYSTALLINE STRUCTURES USING DFT ANALYSIS

AUTHOR(S)
Gonzalez, Juan M.; Devia-Narvaezz, Diana M.; Duque-Sanchez, Harold; Mesa, Fernando; Restrepo-Parra, Elizabeth
PUB. DATE
December 2012
SOURCE
Momento: Revista de Física;dic2012, Issue 45, p1
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
TiN, AlN and TiAlN were simulated using density functional theory (DFT), obtaining the Mulliken population analysis, electron total density and total energy. These simulations were carried out in order to observe the inuence of Al and Ti atoms inclusion in the TiN-FCC and AlN-HCP crystalline structures respectively. Single point energy calculations were performed by unrestricted Hartree-Fock method using Gaussian 98 software. Reactivity decreased in the TiAlN-FCC structure as Al percentage increased. System stabilization explains the chemical inherence of this compound, used in high temperatures applications. Inherent instability was found in TiAlN-HCP simulated systems. Energy increment, high reactivity and density polarization indicate that the formation of lateral compounds such as oxides is highly probable. Total energy shows an equilibrium point near 50/50 Ti/Al ratio, indicating the possibility of phase coexistence, with stabilization energy of -7963, 1349 Hartrees (Eh).
ACCESSION #
91641916

 

Related Articles

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics