Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

2012 ◽  
Vol 85 (5) ◽  
Author(s):  
Hualei Zhang ◽  
Marko P. J. Punkkinen ◽  
Börje Johansson ◽  
Levente Vitos
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Elastic Parameters ◽  
Iron Based

Structural and Elastic Properties of AlAs under Pressure from First-Principles Calculations

2011 ◽  
Vol 403-408 ◽  
pp. 84-87 ◽  
Author(s):  
Hong Ling Cui ◽  
Shi Jie Lv ◽  
Li Ben Li ◽  
Guang Fu Ji
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Wave Method ◽  
First Principles Calculations ◽  
Elastic Parameters ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
The Density Functional Theory

A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the structural and lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende AlAs, rocksalt AlAs and NiAs-AlAs. The elastic parameters of the zinc-blende AlAs, rocksalt AlAs and NiAs- AlAs were calculated. We also calculate the phase transition pressures between different phases. Our results are satisfactory. Our results are consistent with other results.

Elastic Properties and Electronic Structures of L12-TiAl3 and L12-Ti(Al,Pt)3: A Density Functional Theory Investigation

2015 ◽  
Vol 817 ◽  
pp. 816-825
Author(s):  
Bo Huang ◽  
Yong Hua Duan ◽  
Sun Yong ◽  
Ming Jun Peng
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Structural Parameters ◽  
First Principles Calculations ◽  
Elastic Parameters ◽  
Electronic Density ◽  
Functional Theory ◽  
Experimental Values

First-principles calculations have been carried out to investigate the elastic properties and electronic structures of L12-TiAl3and L12-Ti (Al, Pt)3. The optimized structural parameters were largely consistent with the experimental values. The electronic density of states (DOS) and the differences of charge density distribution were given. The independent single-crystal elastic constants and polycrystalline elastic parameters such as bulk modulusB, Young’s modulusE, shear modulusG, Poisson’s ratioνand anisotropy valueAhave been calculated by Voigt-Reuss-Hill averaging scheme. The results indicate that the L12-Ti (Al, Pt)3exhibits larger anisotropy and more ductile than L12-TiAl3.

First-principles calculations for anisotropy of iron-based superconductors

2010 ◽  
Vol 470 (20) ◽  
pp. 1066-1069 ◽  
Author(s):  
H. Nakamura ◽  
M. Machida ◽  
T. Koyama ◽  
N. Hamada
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Iron Based Superconductors ◽  
Iron Based
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