First-principles study of the relations between the elastic constants, phonon dispersion curves, and melting temperatures of bcc Ta at pressures up to1000GPa

2007 ◽  
Vol 76 (10) ◽  
Author(s):  
Michel Foata-Prestavoine ◽  
Grégory Robert ◽  
Marie-Hélène Nadal ◽  
Stéphane Bernard
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Melting Temperatures ◽  
First Principles Study

Elastic Constants and Phonon Dispersion Curves for Solid Argon near 0 °K

1970 ◽  
Vol 2 (10) ◽  
pp. 4176-4179 ◽  
Author(s):  
J. A. Barker ◽  
M. L. Klein ◽  
M. V. Bobetic
Keyword(s):  
Elastic Constants ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Solid Argon

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

2017 ◽  
Vol 72 (9) ◽  
pp. 843-853 ◽  
Author(s):  
Cansu Çoban
Keyword(s):  
Thermodynamic Properties ◽  
Elastic Constants ◽  
Phonon Dispersion ◽  
Electronic Band Structure ◽  
Heusler Alloys ◽  
Dispersion Curves ◽  
Pressure Derivative ◽  
Electronic Band ◽  
Phonon Dispersion Curves ◽  
The Stability

AbstractThe pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young’s modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

First-principles screening calculation of the surface phonon dispersion curves at the (100) surface of sodium

1990 ◽  
Vol 7 (3) ◽  
pp. 215-218
Author(s):  
A.A. Quong ◽  
R.F. Wallis ◽  
A.A. Maradudin ◽  
J.A. Gaspar ◽  
A.G. Eguiluz ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Surface Phonon

First-principles screening calculation of the surface-phonon dispersion curves at the (001) surface of sodium

1991 ◽  
Vol 66 (6) ◽  
pp. 743-746 ◽  
Author(s):  
A. A. Quong ◽  
A. A. Maradudin ◽  
R. F. Wallis ◽  
J. A. Gaspar ◽  
A. G. Eguiluz ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Surface Phonon
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