<abstract xmlns="http://www.w3.org/1999/xhtml">

The structural parameters and the elastic properties of orthorhombic LiBeH3 material were predicted theoretically using the density functional theory (DFT). The exchange-correlation potential term was treated using the local density approximation (LDA). Our values of the structural parameters and elastic constants predicted for LiBeH3 material agree well with other results of the literature.
The bulk modulus calculated from the BFGS technique is comparable with the value obtained from the elastic constants. The universal anisotropy factor, Young’s and shear moduli, Poisson’s ratio, Pugh’s ratio, Lame’s coefficients and the microhardness were also determined for an ideal polycrystalline LiBeH3 material. Based on the results of Poisson’s ratio and Pugh’s ratio obtained in this work, this hydride material would be classified as a brittle material in nature.
We estimate also the elastic wave velocities, the Debye temperature and the acoustic impedance of the polycrystalline material. Our predicted values obtained from the local density approximation for LiBeH3 material agreed well with the data of the literature obtained from the generalized gradient approximation (GGA).
</abstract>

The structural parameters and the elastic properties of orthorhombic LiBeH3 material were predicted theoretically using the density functional theory (DFT). The exchange-correlation potential term was treated using the local density approximation (LDA). Our values of the structural parameters and elastic constants predicted for LiBeH3 material agree well with other results of the literature.
The bulk modulus calculated from the BFGS technique is comparable with the value obtained from the elastic constants. The universal anisotropy factor, Young’s and shear moduli, Poisson’s ratio, Pugh’s ratio, Lame’s coefficients and the microhardness were also determined for an ideal polycrystalline LiBeH3 material. Based on the results of Poisson’s ratio and Pugh’s ratio obtained in this work, this hydride material would be classified as a brittle material in nature.
We estimate also the elastic wave velocities, the Debye temperature and the acoustic impedance of the polycrystalline material. Our predicted values obtained from the local density approximation for LiBeH3 material agreed well with the data of the literature obtained from the generalized gradient approximation (GGA).

Structural and Mechanical Properties of Orthorhombic LiBeH3: Ab-Initio Study

Radiation and Nanostructure (LPMRN(,University of Mohamed El Bachir El Ibrahimi-Bordj Bou Arreridj

Laboratory of Materials and Electronic Systems, Faculty of Sciences and Technology

University of Mohamed El Bachir El Ibrahimi-Bordj Bou Arreridj

Département des Sciences Techniques, Faculté de la Technologie

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural and Mechanical Properties of Orthorhombic LiBeH: Ab-Initio Study

The structural parameters and the elastic properties of orthorhombic LiBeH3 material were predicted theoretically using the density functional theory (DFT)....

Structural and Mechanical Properties of Orthorhombic LiBeH₃: Ab-Initio Study

Published Online: Jan 31, 2024

Page range: -

Received: Dec 06, 2023

Accepted: Jan 23, 2024

DOI: https://doi.org/10.2478/awutp-2024-0002

Keywords
LiBeH material, DFT, Elastic properties, Engineering moduli, Debye temperature

© 2024 M. Rahrah et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural and Mechanical Properties of Orthorhombic LiBeH3: Ab-Initio Study

Published Online: Jan 31, 2024

Page range: -

Received: Dec 06, 2023

Accepted: Jan 23, 2024

DOI: https://doi.org/10.2478/awutp-2024-0002

KeywordsLiBeH material, DFT, Elastic properties, Engineering moduli, Debye temperature

© 2024 M. Rahrah et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural and Mechanical Properties of Orthorhombic LiBeH₃: Ab-Initio Study

Keywords
LiBeH material, DFT, Elastic properties, Engineering moduli, Debye temperature