Structural and Mechanical Properties of TiN-TiC-TiO System: First Principle Study

作     者：Ali Reza Farhadizadeh Ahmad Ali Amadeh Hamidreza Ghomi 

作者机构：School of Metallurgy and Materials Engineering College of Engineering University of Tehran Laser and Plasma Research Institute Shahid Beheshti University 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2017年第67卷第11期

页      面：678-686页

核心收录：

学科分类：08[工学] 0704[理学-天文学] 0702[理学-物理学] 080102[工学-固体力学] 0801[工学-力学（可授工学、理学学位）] 

基　　金：the financial support of University of Tehran Science and Technology Park for this research under Grant No.94061 

主　　题：mechanical properties structural properties first principles calculation elastic constant 

摘      要：Mechanical and structural properties of ternary system of TiN-TiO-TiC are investigated using first principle methods. 70 different compositions of Ti100(NOC)100 with cubic structure are examined in order to illustrate the trend of properties variations. The geometry of compounds is optimized, and then, their chemical stability is assessed. Afterward,shear, bulk and young moduli, Cauchy pressure, Zener ratio, hardness and H3/E2 ratio are computed based on elastic constants. Graphical ternary diagram is used to represent the trend of such properties when the content of nitrogen,oxygen and carbon varies. The results show that incorporation of oxygen into the system decreases the hardness and H^3/E^2 ratio while subsequently ductility increases due to positive Cauchy pressure. It is revealed that the maximum H^3/E^2 ratio occurs when both nitrogen and carbon with a little amount of oxygen are incorporated. Ti_(100) N_(30) C_(70) owns the highest hardness and H^3/E^2 ratio equal to 39.5 and 0.2 GPa, respectively. In addition, the G/B of this compound,which is about 0.9, shows it is brittle. It is also observed that the solid solutions have better mechanical properties with respect to titanium nitride and titanium carbide. The obtained results could be used to enhance monolayer coatings as well as to design multilayers with specific mechanical properties.