Pressure-induced effects on elastic and mechanical properties of TiC and TiN: A DFT study
1 College of Physics and Information Engineering, Henan Normal University - Xinxiang, Henan 453007, China
2 College of Physics and Electronic Engineering, Sichuan Normal University - Chengdu, Sichuan 610068, China
Received: 15 December 2012
Accepted: 30 January 2013
Pressure-induced effects on elastic, structural phase transition and mechanical properties of TiC and TiN are studied under high pressures from first-principle calculations. Calculated lattice parameters, elastic constants and theoretical Vickers hardness are in excellent agreement with available experimental and theoretical results. The transition pressure from NaCl to CsCl phase is determined with values of 5.695 Mbar for TiC and 3.482 Mbar for TiN. Pressure-induced effects on mechanical properties of NaCl-type TiC and TiN show that the Vickers hardness increases first, to a maximum value 43.65 and 27.48 GPa at the pressure of 2.1 and 0.9 Mbar for NaCl-type TiC and TiN, respectively, and then decreases with increasing pressure.
PACS: 62.20.-x – Mechanical properties of solids / 64.60.Bd – General theory of phase transitions / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2013