Journal article
Thermo-mechanical properties of cubic titanium nitride
Molecular Simulation, Vol.44(5), pp.415-423
2017
Abstract
The equilibrium structure, elastic constants Cij and thermodynamic functions of cubic titanium nitride (TiN) were calculated within the temperature range of 0–3100 K and under a pressure range 0–60 GPa. Properties were computed using the generalised gradient approximations (GGA) exchange-correlation functional. Calculated mechanical properties (Elastic constants, Young’s modulus and shear modulus) and phonon spectra of TiN obtained via robust DFT-QHA algorithm, were generally in a good agreement with available experimental and theoretical analogous values. In particular, a well-examined quasi-harmonic approximation method implemented in the Gibbs2 code is utilised herein to provide accurate estimation of thermal expansion coefficients, entropies, heat capacity values (at different combinations of temperature/volume/pressure) and Debye’s temperature. Parameters calculated herein shall be useful to elucidate the superior performance of TiN at harsh operational conditions encompassing elevated temperatures and pressures pertinent to cutting machineries and surface coatings.
Details
- Title
- Thermo-mechanical properties of cubic titanium nitride
- Authors/Creators
- E. Mohammadpour (Author/Creator) - Murdoch UniversityM. Altarawneh (Author/Creator) - Murdoch UniversityJ. Al-Nu’airat (Author/Creator) - Murdoch UniversityZ-T Jiang (Author/Creator) - Murdoch UniversityN. Mondinos (Author/Creator) - Murdoch UniversityB.Z. Dlugogorski (Author/Creator) - Murdoch University
- Publication Details
- Molecular Simulation, Vol.44(5), pp.415-423
- Publisher
- Taylor & Francis Group Ltd
- Identifiers
- 991005541714307891
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
UN Sustainable Development Goals (SDGs)
This output has contributed to the advancement of the following goals:
Source: InCites
Metrics
74 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.123 Electronic Structures
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry