STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION

Sekkal A.; Benzair A.

Article Details

STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION

Authors:

Sekkal A. | Benzair A.

Publisher:

Université d'El Oued

Journal:

Revue des Sciences Fondamentales Appliquées Vol.4 Issue 2, pp.121-126

Document Type:

Article

Publication Date:

7/2012

Document Language:

English

Document ID (Org No.):

2001408740

pISSN:

2588-1914

Keywords:

Abstract:

 We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized gradient approximation (GGA) and local density theory (LDA), which is based on exchange correlation energy optimization, are used to determinate the total energies and the electronic band structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B1, B3, and L10structures of this compound. Our results are in good agreement with numerous experimental and theoretical data where available.

Article Details

STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION

Authors:

Sekkal A. | Benzair A.

Publisher:

Université d'El Oued

Journal:

Revue des Sciences Fondamentales Appliquées Vol.4 Issue 2, pp.121-126

Document Type:

Article

Publication Date:

7/2012

Document Language:

English

Document ID (Org No.):

2001408740

pISSN:

2588-1914

Rare-Earth Alloy

phase stability

Density of state

elastic constants

ab initio calculations

Issues

Article Details

STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION

Authors: Sekkal A. | Benzair A.

Publisher: Université d'El Oued

Journal: Revue des Sciences Fondamentales Appliquées Vol.4 Issue 2, pp.121-126

Document Type: Article

Publication Date: 7/2012

Document Language: English

Document ID (Org No.): 2001408740

pISSN: 2588-1914

Rare-Earth Alloy

phase stability

Density of state

elastic constants

ab initio calculations

Issues

Authors:

Sekkal A. | Benzair A.

Publisher:

Université d'El Oued

Journal:

Revue des Sciences Fondamentales Appliquées Vol.4 Issue 2, pp.121-126

Document Type:

Article

Publication Date:

7/2012

Document Language:

English

Document ID (Org No.):

2001408740

pISSN:

2588-1914