Journal of Advanced Chemical Engineering

Computational study of thermal properties of TiC nanowires

2^nd International Conference on Advances in Chemical Engineering and Technology

November 16-17, 2017 | Paris, France

Maryam Jafari, Mahmoud Jafari and Najmeh Delavari

University of Tehran, Iran
K. N. Toosi University of Technology, Iran

Posters & Accepted Abstracts: J Adv Chem Eng

Abstract:

In this paper, we have investigated the thermal properties of titanium carbide nanowires (TiCNW). The calculations have been performed in the framework of density functional theory and the GGA approximations within Quantum Espresso package. To simulate a TiC nanowire with a diameter of ~3 nm, a unit cell of 8 atoms (four Ti and four C atoms) was considered. Cell parameters were set as follows: a=b=c=2.164 �?. Thermal properties were successfully carried out in terms of heat capacity (Cv) and entropy as a function of temperature. Our results shown that the Cv in nano are less than the bulk, while the entropy of the nano is higher than the bulk at all temperatures.

Biography :

Maryam Jaffari was born in Amiens in 1991. Her major is industrial engineering. She got bachelor degree at K N Toosi University of Technology at 2013. Now, she is pursuing industrial engineering master's student at Farabi campus of Tehran University. Moreover, she’s working as a system and methods expert in a construction company since 2012.