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This study investigates the mechanical, electronic, and thermodynamic properties of B2 NiAl alloyed with Sb, ranging from 0% to 100%. The calculations were conducted using the WIEN2k code based on the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework. Generalized Gradient Approximation (GGA) was employed to approximate the exchange-correlation energy. Our analysis of formation enthalpy indicates a preference for Sb to substitute Al sites. Furthermore, we have observed that the mechanical properties of NiAl can be enhanced by adjusting the chemical composition of Sb. Specifically, an increase in antimony content from 0% to 75% results in a notable improvement in ductility tensile, elevating it from 1.92 to 10.72. Conversely, this alteration diminishes the material’s strength.
Moreover, both the band structures and density of states (DOS) indicate the metallic behavior exhibited by all NiAl1-xSbx compounds. In addition, we employ the Gibbs2 code to calculate thermodynamic properties, shedding light on the influence of temperature and pressure on the volume, heat capacity, Debye temperature and entropy S of NiAl1-xSbx.
</abstract>

This study investigates the mechanical, electronic, and thermodynamic properties of B2 NiAl alloyed with Sb, ranging from 0% to 100%. The calculations were conducted using the WIEN2k code based on the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework. Generalized Gradient Approximation (GGA) was employed to approximate the exchange-correlation energy. Our analysis of formation enthalpy indicates a preference for Sb to substitute Al sites. Furthermore, we have observed that the mechanical properties of NiAl can be enhanced by adjusting the chemical composition of Sb. Specifically, an increase in antimony content from 0% to 75% results in a notable improvement in ductility tensile, elevating it from 1.92 to 10.72. Conversely, this alteration diminishes the material’s strength.
Moreover, both the band structures and density of states (DOS) indicate the metallic behavior exhibited by all NiAl1-xSbx compounds. In addition, we employ the Gibbs2 code to calculate thermodynamic properties, shedding light on the influence of temperature and pressure on the volume, heat capacity, Debye temperature and entropy S of NiAl1-xSbx.

Effect of SB Addition on Mechanical Electronic and Thermodynamic Properties of Intermetallic B2-NIAL: First Principles Study

Electrical Engineering Department, Faculty of Applied Science

Laboratory of Micro and Nanophysics (LaMiN)

Annals of West University of Timisoara - Physics

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

This study investigates the mechanical, electronic, and thermodynamic properties of B2 NiAl alloyed with Sb, ranging from 0% to 100%. The calculations were...

Effect of SB Addition on Mechanical Electronic and Thermodynamic Properties of Intermetallic B2-NIAL: First Principles Study

Published Online: Mar 05, 2024

Page range: -

Received: Dec 22, 2023

Accepted: Feb 22, 2024

DOI: https://doi.org/10.2478/awutp-2024-0003

Keywords
FP-LAPW, Mechanical properties, NiAlSb, GGA, Ductility

© 2024 Mohamed Amine Bouchentouf et al., published by Sciendo

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

Effect of SB Addition on Mechanical Electronic and Thermodynamic Properties of Intermetallic B2-NIAL: First Principles Study

Published Online: Mar 05, 2024

Page range: -

Received: Dec 22, 2023

Accepted: Feb 22, 2024

DOI: https://doi.org/10.2478/awutp-2024-0003

KeywordsFP-LAPW, Mechanical properties, NiAlSb, GGA, Ductility

© 2024 Mohamed Amine Bouchentouf et al., published by Sciendo

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

Keywords
FP-LAPW, Mechanical properties, NiAlSb, GGA, Ductility