A new theoretical superstoichiometric hard TiN_x crystal

2014/02/26 by Edward Yesid Villegas, Edward Y. Villegas, Villegas, Edward Y. +2
Chemistry · Engineering · Materials Science · Physics and Astronomy · #81-08 #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Metal and Thin Film Mechanics #cond-mat.mes-hall #cond-mat.mtrl-sci #msc:81-08

paper · pdf · doi:10.48550/arxiv.1402.6729

13 pages, 9 figures. Supported by COLCIENCIAS call 566 and Universidad EAFIT

arxiv created 2014/02/26 · openalex publication_date 2014/02/26 · arxiv updated 2014/02/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In this article we present the application of a ab initio methodology to design new hard materials with crystal behavior. In special, we applied this methodology in the search of new materials of the TiN_x family. This search will find a set of structures super-stoichiometrics Ti₃N₄ and properties of the candidate to greatest hardness are evaluated. Hardness model used in this work is described by Antonín Simunek and Jirí Vackár (2006).

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