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...
Main Authors: | , , , , |
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Format: | Article |
Language: | English |
Published: |
Universidad Nacional de Colombia
2012-07-01
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Series: | Momento |
Subjects: | |
Online Access: | https://revistas.unal.edu.co/index.php/momento/article/view/40379 |