First-principle calculations of thermodynamic properties of ZrC and ZrN at high pressures and high temperatures

2013 ◽  
Vol 410 ◽  
pp. 57-62 ◽  
Author(s):  
Arash Abdollahi
Keyword(s):  
Thermodynamic Properties ◽  
High Temperatures ◽  
High Pressures ◽  
First Principle ◽  
First Principle Calculations

Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

Open Physics ◽  
2009 ◽  
Vol 7 (4) ◽  
Author(s):  
Abdelmadjid Bouhemadou
Keyword(s):  
Elastic Properties ◽  
Finite Strain ◽  
High Pressures ◽  
Applied Pressure ◽  
First Principle ◽  
Shear Moduli ◽  
Lattice Constants ◽  
First Principle Calculations ◽  
Electrical Conductors ◽  
Good Agreement

AbstractUsing First-principle calculations, we have studied the structural, electronic and elastic properties of M2TlC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structures show that all three materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M d-C p and M d-Tl p hybridizations. The M d-C p bonds are lower in energy and stiffer than M d-Tl p bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus and Poisson’s ratio for ideal polycrystalline M2TlC aggregates. We estimated the Debye temperature of M2TlC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti2TlC, Zr2TlC, and Hf2TlC compounds that requires experimental confirmation.

First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene

2019 ◽  
Vol 25 (12) ◽  
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Han Qin ◽  
Cheng-Lu Jiang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principle ◽  
First Principle Calculations

First Principle Calculations of the Basic Thermodynamic Properties of Titanium and Vanadium Nitrides

1996 ◽  
Vol 198 (2) ◽  
pp. 629-638 ◽  
Author(s):  
A. G. Milevskii ◽  
A. A. Lisenko ◽  
M. M. Morozov ◽  
E. A. Zhurakovskii
Keyword(s):  
Thermodynamic Properties ◽  
First Principle ◽  
Vanadium Nitrides ◽  
First Principle Calculations

First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

2009 ◽  
Vol 51 (6) ◽  
pp. 1129-1134 ◽  
Author(s):  
Fu Zhi-Jian ◽  
Ji Guang-Fu ◽  
Chen Xiang-Rong ◽  
Gou Qing-Quan
Keyword(s):  
Thermodynamic Properties ◽  
First Principle ◽  
First Principle Calculations
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