Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO

2004 ◽  
Vol 344 (1-4) ◽  
pp. 334-342 ◽  
Author(s):  
H. Baltache ◽  
R. Khenata ◽  
M. Sahnoun ◽  
M. Driz ◽  
B. Abbar ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Alkaline Earth ◽  
Full Potential

scholarly journals Effect of temperature on elastic properties of alkaline earth oxides (AEO)

AIP Advances ◽  
2011 ◽  
Vol 1 (2) ◽  
pp. 022123 ◽  
Author(s):  
Seema Gupta ◽  
S. C. Goyal
Keyword(s):  
Elastic Properties ◽  
Alkaline Earth ◽  
Effect Of Temperature

Effect of pressure on structural and elastic properties of alkaline-earth oxide CaO

2006 ◽  
Vol 60 (25-26) ◽  
pp. 3153-3155 ◽  
Author(s):  
L. Louail ◽  
O. Krachni ◽  
A. Bouguerra ◽  
F. Ali Sahraoui
Keyword(s):  
Elastic Properties ◽  
Alkaline Earth ◽  
Alkaline Earth Oxide ◽  
Effect Of Pressure

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

2018 ◽  
Vol 32 (11) ◽  
pp. 1850129 ◽  
Author(s):  
Shahram Yalameha ◽  
Aminollah Vaez
Keyword(s):  
Intermetallic Compounds ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Wide Range ◽  
Computational Data ◽  
Linearized Augmented Plane Wave

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0–1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 1-4
Author(s):  
Deepika Shrivastava ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Cscl Type ◽  
Linearized Augmented Plane Wave

The structural, electronic and elastic properties of CeTl with CsCl-type B2 structure have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The ground state properties such as lattice constant, bulk modulus and pressure derivative of bulk modulus have been calculated which are in good agreement with available experimental data. The band structure and density of state depict that 4f electrons of Ce element have dominant character in electronic conduction and are responsible for metallic character of CeTl. The charge density plot reveals that the metallic as well as ionic bonding exist between Ce and Tl atoms. The calculated elastic constants indicate that CeTl is mechanically stable in cubic B2 phase and found to be ductile in nature.

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.

Comparative Study of Electronic and Elastic Properties of Aluminum Gadolinium

2016 ◽  
Vol 28 ◽  
pp. 71-76
Author(s):  
Mani Shugani ◽  
Mahendra Aynyas ◽  
Sankar P. Sanyal
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Aluminum Compound ◽  
Hole Pocket ◽  
Augmented Plane Wave ◽  
Bonding Properties ◽  
Linearized Augmented Plane Wave ◽  
Electron Pocket

We have performed First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) of B2- AlGd (Aluminum compound). The ground state properties along with electronic and elastic properties are studied. The energy ranges are given for bands which are crossing the Fermi level and explained whether the Fermi surface is formed by hole pocket or electron pocket. Bonding properties are analyzed by charge density plot. By B/GH ratio the brittleness of the material is determined.

scholarly journals Pressure induced structural phase transitions—A review

2012 ◽  
Vol 10 (5) ◽  
pp. 1391-1422 ◽  
Author(s):  
Purvee Bhardwaj ◽  
Sadhna Singh
Keyword(s):  
Experimental Data ◽  
High Pressure ◽  
Phase Transitions ◽  
Elastic Properties ◽  
Alkaline Earth ◽  
Structural Phase ◽  
Theoretical Work ◽  
Structural Phase Transitions ◽  
Contemporary Status ◽  
Complete Set

AbstractThe contemporary status of experimental as well as theoretical advances within the special view of structural phase transitions is reviewed. A brief outline of phase transitions and its classification is presented first. High-pressure experimental techniques developed for studying the structural phase transitions and elastic properties are reviewed. The complete set of theoretical and experimental data obtained is for the group II–IV alkaline earth chalcogenides. Here the authors review the currently used calculations and high-pressure behavior of these materials and the theoretical work that has been done on them.

Elastic properties and structure of alkaline-earth silicate glasses

1976 ◽  
Vol 22 (1) ◽  
pp. 67-76 ◽  
Author(s):  
N. Soga ◽  
H. Yamanaka ◽  
C. Hisamoto ◽  
M. Kunugi
Keyword(s):  
Elastic Properties ◽  
Alkaline Earth ◽  
Silicate Glasses

Elastic properties of alkaline earth oxides under high pressure

2010 ◽  
Vol 83 (12) ◽  
pp. 1059-1071 ◽  
Author(s):  
Vipra Pandey ◽  
Seema Gupta ◽  
S.K. Rathi ◽  
S.C. Goyal
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
Alkaline Earth
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