Electronic structure, stability, and strength of Cu-NiAl alloys : experiment and DFT investigation

• Autorzy: Zarhri Zakaryaa

Identyfikatory

DOI

10.24425/opelre.2022.141707

• Języki publikacji: EN

Abstrakty

EN

In this study, the copper doping effect on the NiAl structural stability, strength, and electronic structure was investigated. The samples were prepared using induction melting at 2073 K. This material presents good mechanical and physical properties such as high-temperature strength, fatigue or impact, and corrosion resistance which meet technical requirements of many applications. The microstructure of the Cu-doped nickel aluminide was studied using a metallurgical microscope and its lattice parameter was also studied and characterized using an X-ray diffractometer for different concentrations of Cu. The lattice constant of the existing phases was calculated, and it was found that the lattice distortion and gamma prime phase energy have high values allowing the increase of the entropy term of the alloy and subsequently increasing its hardness. From the ab-initio calculation, it was determined that the Cu atoms have the Al sites as a preferred site and prefer to bond with Ni atoms which leads to the improvement of the material hardness. Ab-initio density functional theory was applied to study the formation energy that revealed increasing with Cu amount.

Słowa kluczowe

EN

mechanical properties; electronic structure; DFT study; Cu-doped nickel aluminide; formation energy

• Wydawca: Stowarzyszenie Elektryków Polskich ; Polska Akademia Nauk ; Wojskowa Akademia Techniczna im. Jarosława Dąbrowskiego
• Czasopismo: Opto-Electronics Review
• Rocznik: 2022
• Tom: Vol. 30, No. 2
• Strony: art. no. e141707
• Opis fizyczny: Bibliogr. 33 poz., rys., wykr., tab.

Twórcy

autor

Zarhri Zakaryaa

• CONACYT-Tecnológico Nacional de México/I.T. Chetumal; Insurgentes 330, C.P. 77013, Chetumal, Quintana Roo, Mexico

• https://orcid.org/0000-0001-8542-060X

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