ENERGETIC STUDIES ON DIFFERENT TiAlN CRYSTALLINE STRUCTURES USING DFT

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 influence of Al and Ti atoms inclusion in the TiN-FCC and AlN-HCP crystalline struc...

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Bibliographic Details
Main Authors: Juan M. González, Diana M. Devia Narvaez, Harol Duque Sanchez, Fernando Mesa, Elizabeth Restrepo Parra
Format: Article
Language:English
Published: Universidad Nacional de Colombia 2012-07-01
Series:Momento
Subjects:
Online Access:https://revistas.unal.edu.co/index.php/momento/article/view/40379