ENERGETIC STUDIES ON DIFFERENT TiAlN CRYSTALLINE STRUCTURES USING DFT
| Autor: | Juan M. González, Diana M. Devia Narvaez, Harol Duque Sanchez, Fernando Mesa, Elizabeth Restrepo Parra |
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| Jazyk: | angličtina |
| Rok vydání: | 2012 |
| Předmět: | |
| Zdroj: | Momento, Vol 0, Iss 45, Pp 1-10 (2012) |
| ISSN: | 2500-8013 0121-4470 |
| Popis: | 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 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). |
| Databáze: | OpenAIRE |
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