Theoretical Investigation on Structural, Electronic and Elastic Properties of ScZn Intermetallic Compound: A FP-LAPW Study

2016 ◽  
Vol 22 (11) ◽  
pp. 3906-3909
Author(s):  
Shubha Dubey ◽  
G Pagare ◽  
Ekta Jain ◽  
S. P Sanyal
Keyword(s):  
Intermetallic Compound ◽  
Elastic Properties ◽  
Theoretical Investigation ◽  
Compound A

Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si 2 N 2 O

2012 ◽  
Vol 21 (6) ◽  
pp. 067101 ◽  
Author(s):  
Ying-Chun Ding ◽  
Min Chen ◽  
Xiu-Ying Gao ◽  
Meng-Heng Jiang
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Theoretical Investigation

Study of Elastic Properies of Ti3Al Intermetallic Compound Using the Ab Initio Calculation

2014 ◽  
Vol 805 ◽  
pp. 690-693
Author(s):  
Carlos Alberto Soufen ◽  
Marcelo Capella de Campos ◽  
Carlos Alberto Fonzar Pintão ◽  
Momotaro Imaizumi
Keyword(s):  
Intermetallic Compound ◽  
Elastic Properties ◽  
Density Functional ◽  
Minimum Energy ◽  
Young Modulus ◽  
Lattice Parameter ◽  
Full Potential ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equilibrium Lattice Parameter

The elastic properties of a Ti3Al intermetallic compound were studied using full potential (FP LAPW ) with the APW+lo method. The FP-LAPW is among the most accurate band structure calculations currently available and is based on the density functional theory with general gradient approximation for the exchange and correlation potential. This method provides the structural properties of the ground state as bulk modulus, equilibrium lattice parameter, and equilibrium minimum energy, and the elastic properties as shear modulus, young modulus, Zener coefficient (anisotropy), and Poisson coefficient. The calculated elastic properties are coherent with the elastic properties of the material.

scholarly journals Effect of Pressure on Valence and Structural Properties of YbFe2Ge2Heavy Fermion Compound—A Combined Inelastic X-ray Spectroscopy, X-ray Diffraction, and Theoretical Investigation

2015 ◽  
Vol 54 (21) ◽  
pp. 10250-10255 ◽  
Author(s):  
Ravhi S. Kumar ◽  
Axel Svane ◽  
Ganapathy Vaitheeswaran ◽  
Venkatakrishnan Kanchana ◽  
Daniel Antonio ◽  
...  
Keyword(s):  
Structural Properties ◽  
Theoretical Investigation ◽  
X Ray Diffraction ◽  
Compound A ◽  
X Ray ◽  
Effect Of Pressure

Hyperfine fields at 3d impurities in ZrFe[sub 2] intermetallic compound: A theoretical study

2002 ◽  
Vol 91 (10) ◽  
pp. 8876 ◽  
Author(s):  
A. L. de Oliveira ◽  
N. A. de Oliveira ◽  
A. Troper
Keyword(s):  
Intermetallic Compound ◽  
Theoretical Study ◽  
Hyperfine Fields ◽  
Compound A ◽  
3D Impurities
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